benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C18H25ClN2O3 — CID 66564747

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

About benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564747) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564747
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namebenzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(CC1CCCN1C(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C18H25ClN2O3/c1-14(2)21(17(22)11-19)12-16-9-6-10-20(16)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKeyWJHCHEJRMNKIJV-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 (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
CID 96552886
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 66564747) is benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is CC(C)N(CC1CCCN1C(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WJHCHEJRMNKIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14(2)21(17(22)11-19)12-16-9-6-10-20(16)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 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate 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 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).