[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

C14H18BrNO3 — CID 170923431

IUPAC[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)[C@@H](c1ccc(Br)cc1)C(C=O)NC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(11(8-17)16-13(18)19)9-4-6-10(15)7-5-9/h4-8,11-12,16H,1-3H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyGJKDGFZRYFWOCC-KIYNQFGBSA-N
MW328.21 g/mol
LogP3.41
Rot. Bonds4

About [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 170923431) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
PubChem CID170923431
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)[C@@H](c1ccc(Br)cc1)C(C=O)NC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(11(8-17)16-13(18)19)9-4-6-10(15)7-5-9/h4-8,11-12,16H,1-3H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyGJKDGFZRYFWOCC-KIYNQFGBSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
CID 139230299
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
(2R)-2-(4-bromophenyl)propanal
CID 39243198
2-(4-bromophenyl)-2-(methylamino)acetaldehyde
CID 116954131
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
2-bromo-2-(4-bromophenyl)-N-methylacetamide
CID 10470448

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (CID 170923431) is [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is CC(C)(C)[C@@H](c1ccc(Br)cc1)C(C=O)NC(=O)O.
What is the InChIKey of [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GJKDGFZRYFWOCC-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,3)12(11(8-17)16-13(18)19)9-4-6-10(15)7-5-9/h4-8,11-12,16H,1-3H3,(H,18,19)/t11?,12-/m0/s1.
What are the key properties of [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 328.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 170923431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).