tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate

C15H21NO3 — CID 10264740

IUPACtert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(11-17)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyJMHGMBRMIWBUPG-ZDUSSCGKSA-N
MW263.34 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 10264740) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID10264740
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(11-17)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyJMHGMBRMIWBUPG-ZDUSSCGKSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.71
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-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate (CID 10264740) is tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is JMHGMBRMIWBUPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(11-17)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10264740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).