3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide

C9H15NO2S — CID 167135234

IUPAC3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCS[C@@H](C)NC(=O)C12CC(O)(C1)C2
InChIInChI=1S/C9H15NO2S/c1-6(13-2)10-7(11)8-3-9(12,4-8)5-8/h6,12H,3-5H2,1-2H3,(H,10,11)/t6-,8?,9?/m0/s1
InChIKeyQAWPMQHOYPLHNB-GVWIPJJGSA-N
MW201.29 g/mol
LogP0.73
Rot. Bonds3

About 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide

3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 167135234) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID167135234
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCS[C@@H](C)NC(=O)C12CC(O)(C1)C2
InChIInChI=1S/C9H15NO2S/c1-6(13-2)10-7(11)8-3-9(12,4-8)5-8/h6,12H,3-5H2,1-2H3,(H,10,11)/t6-,8?,9?/m0/s1
InChIKeyQAWPMQHOYPLHNB-GVWIPJJGSA-N
XLogP0.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[(1R)-1-methylsulfanylethyl]urea
CID 149014671
3-cyano-N-(3-methylbutan-2-yl)bicyclo[1.1.1]pentane-1-carboxamide
CID 167136227
N-propan-2-ylbicyclo[1.1.1]pentane-1-carboxamide
CID 146427466
[(3-carbamoylbicyclo[1.1.1]pentane-1-carbonyl)amino] N-propan-2-ylcarbamate
CID 170073789
1-hydroxy-N-propan-2-ylcyclobutane-1-carboxamide
CID 59859685
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylpiperidine-4-carboxamide
CID 106161649
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
1-[(1-oxo-1-piperidin-1-ylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 113408761
3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxamide
CID 134598960
1-(1-iodoethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 165408487

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 167135234) is 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide is CS[C@@H](C)NC(=O)C12CC(O)(C1)C2.
What is the InChIKey of 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is QAWPMQHOYPLHNB-GVWIPJJGSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-6(13-2)10-7(11)8-3-9(12,4-8)5-8/h6,12H,3-5H2,1-2H3,(H,10,11)/t6-,8?,9?/m0/s1.
What are the key properties of 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 201.29 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S)-1-methylsulfanylethyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 167135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).