[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid

C14H20FNO3 — CID 67069204

IUPAC[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@](CO)(Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C14H20FNO3/c1-13(2,3)14(9-17,16-12(18)19)8-10-5-4-6-11(15)7-10/h4-7,16-17H,8-9H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyQHVNBHNXXDBZFR-CQSZACIVSA-N
MW269.32 g/mol
LogP2.41
Rot. Bonds4

About [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid

[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67069204) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID67069204
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@](CO)(Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C14H20FNO3/c1-13(2,3)14(9-17,16-12(18)19)8-10-5-4-6-11(15)7-10/h4-7,16-17H,8-9H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyQHVNBHNXXDBZFR-CQSZACIVSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-benzyl-1-hydroxy-3,3-dimethylbutan-2-yl]carbamic acid
CID 68901550
[(2S)-1-hydroxy-3,3-dimethyl-2-[(1-methylindol-2-yl)methyl]butan-2-yl]carbamic acid
CID 69112709
2-(dipropylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 84752374
(2S)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanamide
CID 10799935
2-(3-fluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 78800383
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-cyclopropyl-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 83153866
N-[2-(3-fluorophenyl)propan-2-yl]-2-phenylacetamide
CID 12790289
3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
CID 114832162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 67069204) is [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)[C@](CO)(Cc1cccc(F)c1)NC(=O)O.
What is the InChIKey of [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is QHVNBHNXXDBZFR-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-13(2,3)14(9-17,16-12(18)19)8-10-5-4-6-11(15)7-10/h4-7,16-17H,8-9H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid?
[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 269.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).