methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate

C14H17BrN2O3 — CID 102852032

IUPACmethyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)16-12-6-7-17(9-12)13(18)11-4-2-10(8-15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,19)
InChIKeyOANDGYDRUNKBHD-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.15
Rot. Bonds3

About methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate

methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 102852032) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
PubChem CID102852032
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)16-12-6-7-17(9-12)13(18)11-4-2-10(8-15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,19)
InChIKeyOANDGYDRUNKBHD-UHFFFAOYSA-N
XLogP2.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
CID 107034377
methyl N-[1-(pyridine-4-carbonyl)piperidin-4-yl]carbamate
CID 110821211
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873
methyl N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]carbamate
CID 110821660
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
N-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]cyclobutanecarboxamide
CID 95051653
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate (CID 102852032) is methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(C(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OANDGYDRUNKBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)16-12-6-7-17(9-12)13(18)11-4-2-10(8-15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,19).
What are the key properties of methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate?
methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 341.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 102852032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).