1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate

C14H17BrN2O3 — CID 175164192

IUPAC1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate
SMILESCC(NC(=O)OC(=O)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c1-10(11-4-6-12(15)7-5-11)16-13(18)20-14(19)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyWATUDNCNMNIBKC-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.45
Rot. Bonds2

About 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate

1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate (PubChem CID 175164192) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate
PubChem CID175164192
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate
SMILESCC(NC(=O)OC(=O)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c1-10(11-4-6-12(15)7-5-11)16-13(18)20-14(19)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyWATUDNCNMNIBKC-UHFFFAOYSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
2-[1-(4-bromophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 60674178
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate?
The IUPAC name of 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate (CID 175164192) is 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate?
The canonical SMILES for 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate is CC(NC(=O)OC(=O)N1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate?
The InChIKey is WATUDNCNMNIBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10(11-4-6-12(15)7-5-11)16-13(18)20-14(19)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,18).
What are the key properties of 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate?
1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethylcarbamoyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 175164192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).