tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate

C14H19BrN2O3 — CID 12831198

IUPACtert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyPTNOXSUAMSGGDQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 12831198) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID12831198
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nametert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyPTNOXSUAMSGGDQ-UHFFFAOYSA-N
XLogP2.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
methyl (2S)-3-[3-(4-bromophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69321340
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate
CID 11597116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate (CID 12831198) is tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cccc(Br)c1)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PTNOXSUAMSGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 343.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 12831198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).