[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid

C12H23NO3 — CID 175255994

IUPAC[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H](CO)CCC1CC1)NC(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,13-11(15)16)7-10(8-14)6-5-9-3-4-9/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyYIMSDANYUCPDSO-JTQLQIEISA-N
MW229.32 g/mol
LogP2.22
Rot. Bonds7

About [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid

[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid (PubChem CID 175255994) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid
PubChem CID175255994
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H](CO)CCC1CC1)NC(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,13-11(15)16)7-10(8-14)6-5-9-3-4-9/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyYIMSDANYUCPDSO-JTQLQIEISA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1-Methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid
CID 54242095
[(1R,3R)-1-tert-butyl-3-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67123403
[1-[4-(Hydroxymethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
CID 68743184
[1-[1-(Hydroxymethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
CID 69708119
[4-[2-(2-Hydroxyethyl)cyclopropyl]-3-methylbutyl]carbamic acid
CID 117762630
[(2R)-1-hydroxy-2-methylheptan-2-yl]carbamic acid
CID 122585214
(1-Hydroxy-2-methylheptan-2-yl)carbamic acid
CID 122585217
Ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid
CID 143718953
[4-(Hydroxymethyl)-2,4-dimethylheptan-2-yl]carbamic acid
CID 174652993
[1-[3-(Hydroxymethyl)cyclobutyl]-2-methylpropan-2-yl]carbamic acid
CID 175095989
[(4R)-7-hydroxy-4-(hydroxymethyl)-2,6,6-trimethylheptan-2-yl]carbamic acid
CID 175173970
[1-[1-(Hydroxymethyl)cyclopropyl]-2-methylpropan-2-yl]carbamic acid
CID 175351360

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid (CID 175255994) is [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid is CC(C)(C[C@@H](CO)CCC1CC1)NC(=O)O.
What is the InChIKey of [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid?
The InChIKey is YIMSDANYUCPDSO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,13-11(15)16)7-10(8-14)6-5-9-3-4-9/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid?
[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid is sourced from PubChem (CID 175255994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).