tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

C16H20BrN3O3 — CID 11494672

IUPACtert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-4-6-12(17)7-5-11/h4-7,13H,9-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyLWYIOXZZSCDKMR-ZDUSSCGKSA-N
MW382.26 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 11494672) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID11494672
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Nametert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-4-6-12(17)7-5-11/h4-7,13H,9-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyLWYIOXZZSCDKMR-ZDUSSCGKSA-N
XLogP2.52
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 11494672) is tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is LWYIOXZZSCDKMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-4-6-12(17)7-5-11/h4-7,13H,9-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 382.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11494672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).