tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate

C16H23NO3 — CID 101471610

IUPACtert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC[C@@H](C=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12(11-18)14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,11-12,14H,10H2,1-4H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyODADXLJMKYAOSV-GXTWGEPZSA-N
MW277.36 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 101471610) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID101471610
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC[C@@H](C=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12(11-18)14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,11-12,14H,10H2,1-4H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyODADXLJMKYAOSV-GXTWGEPZSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate (CID 101471610) is tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate is C[C@@H](C=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is ODADXLJMKYAOSV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(11-18)14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,11-12,14H,10H2,1-4H3,(H,17,19)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 101471610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).