benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate

C16H21ClN2O3 — CID 66564718

IUPACbenzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C16H21ClN2O3/c1-18(15(20)10-17)11-14-8-5-9-19(14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1
InChIKeyZQVNRUREAYSACM-AWEZNQCLSA-N
MW324.81 g/mol
LogP2.48
Rot. Bonds5

About benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564718) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564718
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebenzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C16H21ClN2O3/c1-18(15(20)10-17)11-14-8-5-9-19(14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1
InChIKeyZQVNRUREAYSACM-AWEZNQCLSA-N
XLogP2.48
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 ≤ 52.48
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 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564345

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate (CID 66564718) is benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQVNRUREAYSACM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-18(15(20)10-17)11-14-8-5-9-19(14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).