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

C16H20BrN3O3 — CID 72983624

IUPACtert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeyLWYIOXZZSCDKMR-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.52
Rot. Bonds5

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

tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 72983624) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID72983624
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Nametert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeyLWYIOXZZSCDKMR-UHFFFAOYSA-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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Related Compounds

tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
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tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 72983624) is tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is LWYIOXZZSCDKMR-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[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-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 72983624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).