tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate

C20H23BrN2O3 — CID 140535621

IUPACtert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-17(14-7-5-4-6-8-14)13-18(24)22-16-11-9-15(21)10-12-16/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyOVHFBTBLBHIKLB-QGZVFWFLSA-N
MW419.32 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate (PubChem CID 140535621) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
PubChem CID140535621
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Nametert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-17(14-7-5-4-6-8-14)13-18(24)22-16-11-9-15(21)10-12-16/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyOVHFBTBLBHIKLB-QGZVFWFLSA-N
XLogP5.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 97006840
tert-butyl N-[3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 71845559
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate (CID 140535621) is tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is OVHFBTBLBHIKLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-17(14-7-5-4-6-8-14)13-18(24)22-16-11-9-15(21)10-12-16/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 419.32 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 140535621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).