sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate

C14H18NNaO4S — CID 165455374

IUPACsodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate
SMILESO=C(N[C@H]1CC[C@@H](CS(=O)[O-])C1)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(19-9-11-4-2-1-3-5-11)15-13-7-6-12(8-13)10-20(17)18;/h1-5,12-13H,6-10H2,(H,15,16)(H,17,18);/q;+1/p-1/t12-,13+;/m1./s1
InChIKeyFCFLPLVEGMUOQS-KZCZEQIWSA-M
MW319.36 g/mol
LogP-1.04
Rot. Bonds5

About sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate

sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate (PubChem CID 165455374) has the molecular formula C14H18NNaO4S and a molecular weight of 319.36 g/mol. Its IUPAC name is sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate.

Molecular Properties

Compound Namesodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate
PubChem CID165455374
Molecular FormulaC14H18NNaO4S
Molecular Weight319.36 g/mol
Exact Mass319.09
IUPAC Namesodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate
SMILESO=C(N[C@H]1CC[C@@H](CS(=O)[O-])C1)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(19-9-11-4-2-1-3-5-11)15-13-7-6-12(8-13)10-20(17)18;/h1-5,12-13H,6-10H2,(H,15,16)(H,17,18);/q;+1/p-1/t12-,13+;/m1./s1
InChIKeyFCFLPLVEGMUOQS-KZCZEQIWSA-M
XLogP-1.04
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[3-(2-aminoethyl)cyclobutyl]carbamate
CID 176910998
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate?
The IUPAC name of sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate (CID 165455374) is sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate.
What is the SMILES notation for sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate?
The canonical SMILES for sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate is O=C(N[C@H]1CC[C@@H](CS(=O)[O-])C1)OCc1ccccc1.[Na+].
What is the InChIKey of sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate?
The InChIKey is FCFLPLVEGMUOQS-KZCZEQIWSA-M. The full InChI is InChI=1S/C14H19NO4S.Na/c16-14(19-9-11-4-2-1-3-5-11)15-13-7-6-12(8-13)10-20(17)18;/h1-5,12-13H,6-10H2,(H,15,16)(H,17,18);/q;+1/p-1/t12-,13+;/m1./s1.
What are the key properties of sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate?
sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate has a molecular weight of 319.36 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]methanesulfinate is sourced from PubChem (CID 165455374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).