[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate

C14H20N4O2 — CID 175041010

IUPAC[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)17-13(19)20-12(10-16-18-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyLWCZSUAHHGFJKP-LBPRGKRZSA-N
MW276.34 g/mol
LogP3.43
Rot. Bonds5

About [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate

[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate (PubChem CID 175041010) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
PubChem CID175041010
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)17-13(19)20-12(10-16-18-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyLWCZSUAHHGFJKP-LBPRGKRZSA-N
XLogP3.43
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 59131603
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
(1-hydroxy-3-pyridin-4-ylpropan-2-yl) N-tert-butylcarbamate
CID 174398090
[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate
CID 142774984
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
CID 25058800
[(2S,3S)-3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]-1-phenylbutan-2-yl] N-tert-butylcarbamate
CID 69425993
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
[(2R)-1-phenyl-3-(5-phenyl-1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
CID 175114057
[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate
CID 175168341
1-(5-azidofuran-2-yl)ethyl N-tert-butylcarbamate
CID 174470269

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate (CID 175041010) is [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CN=[N+]=[N-])Cc1ccccc1.
What is the InChIKey of [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The InChIKey is LWCZSUAHHGFJKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-14(2,3)17-13(19)20-12(10-16-18-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate?
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate has a molecular weight of 276.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).