benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate

C17H21ClN2O3 — CID 66566638

IUPACbenzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESO=C(CCl)N1CCC(N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C17H21ClN2O3/c18-10-16(21)19-9-8-15(11-19)20(14-6-7-14)17(22)23-12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeySGQWPAJHCYXULH-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.63
Rot. Bonds5

About benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate

benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate (PubChem CID 66566638) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
PubChem CID66566638
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Namebenzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESO=C(CCl)N1CCC(N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C17H21ClN2O3/c18-10-16(21)19-9-8-15(11-19)20(14-6-7-14)17(22)23-12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeySGQWPAJHCYXULH-UHFFFAOYSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
CID 66567085
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567496
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The IUPAC name of benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate (CID 66566638) is benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The canonical SMILES for benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate is O=C(CCl)N1CCC(N(C(=O)OCc2ccccc2)C2CC2)C1.
What is the InChIKey of benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The InChIKey is SGQWPAJHCYXULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c18-10-16(21)19-9-8-15(11-19)20(14-6-7-14)17(22)23-12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2.
What are the key properties of benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate has a molecular weight of 336.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 66566638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).