benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate

C16H21ClN2O3 — CID 96553927

IUPACbenzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCN(C(=O)CCl)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c1-18(10-14-7-8-19(11-14)15(20)9-17)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyZZFJAQNWPPUFMY-AWEZNQCLSA-N
MW324.81 g/mol
LogP2.34
Rot. Bonds5

About benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate

benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 96553927) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID96553927
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebenzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCN(C(=O)CCl)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c1-18(10-14-7-8-19(11-14)15(20)9-17)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyZZFJAQNWPPUFMY-AWEZNQCLSA-N
XLogP2.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.34
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-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 96553927) is benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCN(C(=O)CCl)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is ZZFJAQNWPPUFMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-18(10-14-7-8-19(11-14)15(20)9-17)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 324.81 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 96553927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).