[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate

C19H19BrN2O3 — CID 87668734

IUPAC[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate
SMILESO=C(OC(=O)N(Cc1ccccc1)c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C19H19BrN2O3/c20-16-9-6-10-17(13-16)22(14-15-7-2-1-3-8-15)19(24)25-18(23)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyBOKSGSLXJQWFKU-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.81
Rot. Bonds3

About [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate

[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate (PubChem CID 87668734) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate
PubChem CID87668734
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate
SMILESO=C(OC(=O)N(Cc1ccccc1)c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C19H19BrN2O3/c20-16-9-6-10-17(13-16)22(14-15-7-2-1-3-8-15)19(24)25-18(23)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyBOKSGSLXJQWFKU-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
N-benzyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]cyclopentanecarboxamide
CID 42859326
N-(3-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113177878
[phenyl-(4-phenylmethoxyphenyl)carbamoyl] pyrrolidine-1-carboxylate
CID 90928866
benzyl piperidine-1-carboxylate
CID 158057698
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
N-benzyl-N-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 46056561
N-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl]-N-benzylcyclopropanecarboxamide
CID 46056527
2-(N-acetyl-3-bromoanilino)-N-benzylacetamide
CID 113177894
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
benzyl-(3-hydroxyphenyl)carbamic acid
CID 71093078
N-benzyl-N-[3-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 46056563

Frequently Asked Questions

What is the IUPAC name of [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate?
The IUPAC name of [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate (CID 87668734) is [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate is O=C(OC(=O)N(Cc1ccccc1)c1cccc(Br)c1)N1CCCC1.
What is the InChIKey of [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate?
The InChIKey is BOKSGSLXJQWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-16-9-6-10-17(13-16)22(14-15-7-2-1-3-8-15)19(24)25-18(23)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2.
What are the key properties of [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate?
[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate has a molecular weight of 403.28 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 87668734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).