(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid

C7H12ClNO2 — CID 121473496

IUPAC(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCCl)C1
InChIInChI=1S/C7H12ClNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyCJZWNLOEBHXJIP-LURJTMIESA-N
MW177.63 g/mol
LogP0.63
Rot. Bonds3

About (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid (PubChem CID 121473496) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
PubChem CID121473496
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCCl)C1
InChIInChI=1S/C7H12ClNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyCJZWNLOEBHXJIP-LURJTMIESA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
CID 121475314
1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566121
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 55151751
1-(2-acetamidoethyl)pyrrolidine-3-carboxylic acid
CID 22322840
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
1-(2-oxopropyl)pyrrolidine-3-carboxylic acid
CID 121200178
1-(2-chloroethyl)piperidine-3-carboxamide
CID 61287310
1-(3-pyrrol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 67087121
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 65255418
1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid
CID 63031858
1-(2-cyanoethyl)piperidine-3-carboxylic acid
CID 52983711
1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030679

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid (CID 121473496) is (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(CCCl)C1.
What is the InChIKey of (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CJZWNLOEBHXJIP-LURJTMIESA-N. The full InChI is InChI=1S/C7H12ClNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1.
What are the key properties of (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 177.63 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121473496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).