[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate

C13H17NO3 — CID 174999627

IUPAC[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate
SMILESCC(C)[C@H](C=O)[C@H](OC(N)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)11(8-15)12(17-13(14)16)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3,(H2,14,16)/t11-,12+/m0/s1
InChIKeyYNZHOIUZHIYOID-NWDGAFQWSA-N
MW235.28 g/mol
LogP2.29
Rot. Bonds5

About [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate

[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate (PubChem CID 174999627) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate
PubChem CID174999627
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate
SMILESCC(C)[C@H](C=O)[C@H](OC(N)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)11(8-15)12(17-13(14)16)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3,(H2,14,16)/t11-,12+/m0/s1
InChIKeyYNZHOIUZHIYOID-NWDGAFQWSA-N
XLogP2.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[amino(phenyl)methyl] carbamate
CID 66688538
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
3-phenylpentan-2-yl carbamate
CID 70616482
[1-[3-(aminomethyl)phenyl]-2-methylpropyl] carbamate
CID 174531386
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
(2-methyl-1-phenylpropyl) N-propan-2-ylcarbamate
CID 101083275
(2-amino-1-phenylethyl) carbamate
CID 57066991
[(1S)-2-amino-1-phenylpropyl] formate
CID 118541108

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate?
The IUPAC name of [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate (CID 174999627) is [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate.
What is the SMILES notation for [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate?
The canonical SMILES for [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate is CC(C)[C@H](C=O)[C@H](OC(N)=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate?
The InChIKey is YNZHOIUZHIYOID-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)11(8-15)12(17-13(14)16)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3,(H2,14,16)/t11-,12+/m0/s1.
What are the key properties of [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate?
[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate has a molecular weight of 235.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate is sourced from PubChem (CID 174999627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).