benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate

C18H25ClN2O3 — CID 66566627

IUPACbenzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN1C(=O)CCl)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25ClN2O3/c1-14(2)21(12-16-9-6-10-20(16)17(22)11-19)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKeyLSKVKDCEKUBYPD-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.26
Rot. Bonds6

About benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate

benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 66566627) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID66566627
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namebenzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN1C(=O)CCl)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25ClN2O3/c1-14(2)21(12-16-9-6-10-20(16)17(22)11-19)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKeyLSKVKDCEKUBYPD-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.26
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-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
2-amino-1-[2-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 66567140
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
benzyl N-[[(2R)-1-(2-aminoacetyl)piperidin-2-yl]methyl]-N-cyclopropylcarbamate
CID 96553990
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate (CID 66566627) is benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN1C(=O)CCl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is LSKVKDCEKUBYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14(2)21(12-16-9-6-10-20(16)17(22)11-19)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3.
What are the key properties of benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 352.86 g/mol, XLogP of 3.26, 6 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-2-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66566627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).