tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate

C16H24N2O2 — CID 89244299

IUPACtert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate
SMILES[H]/N=C(\c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)14(18-15(19)20-16(3,4)5)13(17)12-9-7-6-8-10-12/h6-11,14,17H,1-5H3,(H,18,19)/b17-13+/t14-/m0/s1
InChIKeyUNQIVFQYCKVTBO-DLRWLJPMSA-N
MW276.38 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate (PubChem CID 89244299) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate
PubChem CID89244299
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate
SMILES[H]/N=C(\c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)14(18-15(19)20-16(3,4)5)13(17)12-9-7-6-8-10-12/h6-11,14,17H,1-5H3,(H,18,19)/b17-13+/t14-/m0/s1
InChIKeyUNQIVFQYCKVTBO-DLRWLJPMSA-N
XLogP3.60
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate (CID 89244299) is tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate is [H]/N=C(\c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate?
The InChIKey is UNQIVFQYCKVTBO-DLRWLJPMSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)14(18-15(19)20-16(3,4)5)13(17)12-9-7-6-8-10-12/h6-11,14,17H,1-5H3,(H,18,19)/b17-13+/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89244299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).