methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate

C8H14ClNO2 — CID 121475314

IUPACmethyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(CCCl)C1
InChIInChI=1S/C8H14ClNO2/c1-12-8(11)7-2-4-10(6-7)5-3-9/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyBBVBVPJCFXHMTA-ZETCQYMHSA-N
MW191.66 g/mol
LogP0.72
Rot. Bonds3

About methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate

methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate (PubChem CID 121475314) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
PubChem CID121475314
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namemethyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(CCCl)C1
InChIInChI=1S/C8H14ClNO2/c1-12-8(11)7-2-4-10(6-7)5-3-9/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyBBVBVPJCFXHMTA-ZETCQYMHSA-N
XLogP0.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
methyl 1-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylate
CID 79823137
(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
CID 121473496
methyl 1-(2-methoxy-2-oxoethyl)pyrrolidine-3-carboxylate
CID 14235523
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
methyl 1-[3-(ethylamino)-3-oxopropyl]pyrrolidine-3-carboxylate
CID 112730817
methyl 1-(2,2-dimethylpropyl)pyrrolidine-3-carboxylate
CID 59172147
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl 1-but-2-enylpyrrolidine-3-carboxylate
CID 112730748
methyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 78925540
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate (CID 121475314) is methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(CCCl)C1.
What is the InChIKey of methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate?
The InChIKey is BBVBVPJCFXHMTA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-12-8(11)7-2-4-10(6-7)5-3-9/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate has a molecular weight of 191.66 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 121475314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).