(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate

C19H27N2O4S- — CID 174571620

IUPAC(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate
SMILESO=C(OCc1ccccc1)N1CCCC(C(N2CCCCC2)S(=O)[O-])C1
InChIInChI=1S/C19H28N2O4S/c22-19(25-15-16-8-3-1-4-9-16)21-13-7-10-17(14-21)18(26(23)24)20-11-5-2-6-12-20/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24)/p-1
InChIKeyWVNGWHOTDCZZDQ-UHFFFAOYSA-M
MW379.50 g/mol
LogP2.73
Rot. Bonds5

About (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate

(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate (PubChem CID 174571620) has the molecular formula C19H27N2O4S- and a molecular weight of 379.50 g/mol. Its IUPAC name is (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate.

Molecular Properties

Compound Name(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate
PubChem CID174571620
Molecular FormulaC19H27N2O4S-
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate
SMILESO=C(OCc1ccccc1)N1CCCC(C(N2CCCCC2)S(=O)[O-])C1
InChIInChI=1S/C19H28N2O4S/c22-19(25-15-16-8-3-1-4-9-16)21-13-7-10-17(14-21)18(26(23)24)20-11-5-2-6-12-20/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24)/p-1
InChIKeyWVNGWHOTDCZZDQ-UHFFFAOYSA-M
XLogP2.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(1-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 71649005
benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate
CID 88542626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799

Frequently Asked Questions

What is the IUPAC name of (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate?
The IUPAC name of (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate (CID 174571620) is (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate.
What is the SMILES notation for (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate?
The canonical SMILES for (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate is O=C(OCc1ccccc1)N1CCCC(C(N2CCCCC2)S(=O)[O-])C1.
What is the InChIKey of (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate?
The InChIKey is WVNGWHOTDCZZDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N2O4S/c22-19(25-15-16-8-3-1-4-9-16)21-13-7-10-17(14-21)18(26(23)24)20-11-5-2-6-12-20/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24)/p-1.
What are the key properties of (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate?
(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate has a molecular weight of 379.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate is sourced from PubChem (CID 174571620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).