benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate

C13H16ClNO2 — CID 14267777

IUPACbenzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CCl
InChIInChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKeyGWLBVPAKNFVYLA-LBPRGKRZSA-N
MW253.73 g/mol
LogP3.03
Rot. Bonds3

About benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate (PubChem CID 14267777) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
PubChem CID14267777
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namebenzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CCl
InChIInChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKeyGWLBVPAKNFVYLA-LBPRGKRZSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate (CID 14267777) is benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1CCl.
What is the InChIKey of benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GWLBVPAKNFVYLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14267777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).