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

C16H20FN3O3 — CID 11537070

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C16H20FN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-6-4-5-7-12(11)17/h4-7,13H,9-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyWNGKZFARHLWXIK-ZDUSSCGKSA-N
MW321.35 g/mol
LogP1.90
Rot. Bonds5

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

tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 11537070) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID11537070
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCC#N
InChIInChI=1S/C16H20FN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-6-4-5-7-12(11)17/h4-7,13H,9-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyWNGKZFARHLWXIK-ZDUSSCGKSA-N
XLogP1.90
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.90
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

Lisdexamfetamine
CID 11597698
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
Phenylalanylphenylalanylamide
CID 85169
(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
Leucyl-phenylalanine amide
CID 3082491
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
PD 157672
CID 5311350
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
N-acetyl-phenylalanyl-glycine-nitrile
CID 11086036
Ac-Phe-Phe-NH2
CID 11100291
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 11537070) is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is WNGKZFARHLWXIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-18)10-11-6-4-5-7-12(11)17/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)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 321.35 g/mol, XLogP of 1.90, 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)-1-(cyanomethylamino)-3-(2-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11537070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).