tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine

C27H45N3O3S — CID 143045262

IUPACtert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine
SMILESCCOc1ccc(C2CCN(SC3(C(=O)OC(C)(C)C)CCN(C4CC4)CC3)CC2)cc1.CN
InChIInChI=1S/C26H40N2O3S.CH5N/c1-5-30-23-10-6-20(7-11-23)21-12-16-28(17-13-21)32-26(24(29)31-25(2,3)4)14-18-27(19-15-26)22-8-9-22;1-2/h6-7,10-11,21-22H,5,8-9,12-19H2,1-4H3;2H2,1H3
InChIKeyMRCVZNAMWBBUQN-UHFFFAOYSA-N
MW491.74 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine

tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine (PubChem CID 143045262) has the molecular formula C27H45N3O3S and a molecular weight of 491.74 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine
PubChem CID143045262
Molecular FormulaC27H45N3O3S
Molecular Weight491.74 g/mol
Exact Mass491.32
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine
SMILESCCOc1ccc(C2CCN(SC3(C(=O)OC(C)(C)C)CCN(C4CC4)CC3)CC2)cc1.CN
InChIInChI=1S/C26H40N2O3S.CH5N/c1-5-30-23-10-6-20(7-11-23)21-12-16-28(17-13-21)32-26(24(29)31-25(2,3)4)14-18-27(19-15-26)22-8-9-22;1-2/h6-7,10-11,21-22H,5,8-9,12-19H2,1-4H3;2H2,1H3
InChIKeyMRCVZNAMWBBUQN-UHFFFAOYSA-N
XLogP4.83
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.74
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine (CID 143045262) is tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine is CCOc1ccc(C2CCN(SC3(C(=O)OC(C)(C)C)CCN(C4CC4)CC3)CC2)cc1.CN.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine?
The InChIKey is MRCVZNAMWBBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3S.CH5N/c1-5-30-23-10-6-20(7-11-23)21-12-16-28(17-13-21)32-26(24(29)31-25(2,3)4)14-18-27(19-15-26)22-8-9-22;1-2/h6-7,10-11,21-22H,5,8-9,12-19H2,1-4H3;2H2,1H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine?
tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine has a molecular weight of 491.74 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-(4-ethoxyphenyl)piperidin-1-yl]sulfanylpiperidine-4-carboxylate;methanamine is sourced from PubChem (CID 143045262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).