benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane

C45H78N4O8S2 — CID 161186290

IUPACbenzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane
SMILESC.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)CC1.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCNCC2)CC1
InChIInChI=1S/C26H40N2O5S.C18H34N2O3S.CH4/c1-2-34(30,31)28-15-8-22(9-16-28)19-32-17-12-24-18-25(24)23-10-13-27(14-11-23)26(29)33-20-21-6-4-3-5-7-21;1-2-24(21,22)20-10-5-15(6-11-20)14-23-12-7-17-13-18(17)16-3-8-19-9-4-16;/h3-7,22-25H,2,8-20H2,1H3;15-19H,2-14H2,1H3;1H4/t24-,25-;17-,18-;/m11./s1
InChIKeyUTCVOAJRWOXBBV-BHWFDXSLSA-N
MW867.27 g/mol
LogP6.87
Rot. Bonds18

About benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane

benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane (PubChem CID 161186290) has the molecular formula C45H78N4O8S2 and a molecular weight of 867.27 g/mol. Its IUPAC name is benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane.

Molecular Properties

Compound Namebenzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane
PubChem CID161186290
Molecular FormulaC45H78N4O8S2
Molecular Weight867.27 g/mol
Exact Mass866.53
IUPAC Namebenzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane
SMILESC.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)CC1.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCNCC2)CC1
InChIInChI=1S/C26H40N2O5S.C18H34N2O3S.CH4/c1-2-34(30,31)28-15-8-22(9-16-28)19-32-17-12-24-18-25(24)23-10-13-27(14-11-23)26(29)33-20-21-6-4-3-5-7-21;1-2-24(21,22)20-10-5-15(6-11-20)14-23-12-7-17-13-18(17)16-3-8-19-9-4-16;/h3-7,22-25H,2,8-20H2,1H3;15-19H,2-14H2,1H3;1H4/t24-,25-;17-,18-;/m11./s1
InChIKeyUTCVOAJRWOXBBV-BHWFDXSLSA-N
XLogP6.87
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.27
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane with MolForge

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Related Compounds

benzyl 4-[(1R,2S)-2-[2-(cyclohexylmethoxy)ethyl]cyclopropyl]piperidine-1-carboxylate;benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;benzyl 4-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylate;benzyl 4-[(1R,2S)-2-[2-(piperidin-4-ylmethoxy)ethyl]cyclopropyl]piperidine-1-carboxylate;benzyl 4-[(1S,2R)-2-propylcyclopropyl]piperidine-1-carboxylate;cyclohexylmethanol;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;2-methylpropyl carbonochloridate;2-methylpropyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 160883763
benzyl 4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 166066135
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
2-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]ethyliminoazanide
CID 165383584
benzyl 4-(1,3-dioxolan-2-yl)piperidine-1-carboxylate;4-(1,3-dioxolan-2-yl)piperidine
CID 160872893
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-[2-[2-[[5-(2H-triazet-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 123327093
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 70819067
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-(3-formylcyclobutyl)piperidine-1-carboxylate
CID 146316204
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane?
The IUPAC name of benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane (CID 161186290) is benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane.
What is the SMILES notation for benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane?
The canonical SMILES for benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane is C.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)CC1.CCS(=O)(=O)N1CCC(COCC[C@@H]2C[C@@H]2C2CCNCC2)CC1.
What is the InChIKey of benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane?
The InChIKey is UTCVOAJRWOXBBV-BHWFDXSLSA-N. The full InChI is InChI=1S/C26H40N2O5S.C18H34N2O3S.CH4/c1-2-34(30,31)28-15-8-22(9-16-28)19-32-17-12-24-18-25(24)23-10-13-27(14-11-23)26(29)33-20-21-6-4-3-5-7-21;1-2-24(21,22)20-10-5-15(6-11-20)14-23-12-7-17-13-18(17)16-3-8-19-9-4-16;/h3-7,22-25H,2,8-20H2,1H3;15-19H,2-14H2,1H3;1H4/t24-,25-;17-,18-;/m11./s1.
What are the key properties of benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane?
benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane has a molecular weight of 867.27 g/mol, XLogP of 6.87, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R,2S)-2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;1-ethylsulfonyl-4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxymethyl]piperidine;methane is sourced from PubChem (CID 161186290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).