benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate

C24H29N3O5 — CID 70819067

IUPACbenzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])cnc1OCC[C@@H]1C[C@@H]1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H29N3O5/c1-17-13-21(27(29)30)15-25-23(17)31-12-9-20-14-22(20)19-7-10-26(11-8-19)24(28)32-16-18-5-3-2-4-6-18/h2-6,13,15,19-20,22H,7-12,14,16H2,1H3/t20-,22-/m1/s1
InChIKeyAVLCBYKTSPLUPH-IFMALSPDSA-N
MW439.51 g/mol
LogP4.75
Rot. Bonds8

About benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate

benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 70819067) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID70819067
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Namebenzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])cnc1OCC[C@@H]1C[C@@H]1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H29N3O5/c1-17-13-21(27(29)30)15-25-23(17)31-12-9-20-14-22(20)19-7-10-26(11-8-19)24(28)32-16-18-5-3-2-4-6-18/h2-6,13,15,19-20,22H,7-12,14,16H2,1H3/t20-,22-/m1/s1
InChIKeyAVLCBYKTSPLUPH-IFMALSPDSA-N
XLogP4.75
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
benzyl 4-[2-[2-[[5-(2H-triazet-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 123327093
benzyl 4-[(1R,2S)-2-[2-[[5-(tetrazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 66563575
benzyl 4-[2-[2-[[5-(tetrazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 77143526
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
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
benzyl 4-(3-formylcyclobutyl)piperidine-1-carboxylate
CID 146316204
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate (CID 70819067) is benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate is Cc1cc([N+](=O)[O-])cnc1OCC[C@@H]1C[C@@H]1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is AVLCBYKTSPLUPH-IFMALSPDSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-17-13-21(27(29)30)15-25-23(17)31-12-9-20-14-22(20)19-7-10-26(11-8-19)24(28)32-16-18-5-3-2-4-6-18/h2-6,13,15,19-20,22H,7-12,14,16H2,1H3/t20-,22-/m1/s1.
What are the key properties of benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R,2S)-2-[2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70819067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).