(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine

C13H22ClN — CID 164644249

IUPAC(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine
SMILESClC[C@@H]1CCCN1CC1CC2CCC1C2
InChIInChI=1S/C13H22ClN/c14-8-13-2-1-5-15(13)9-12-7-10-3-4-11(12)6-10/h10-13H,1-9H2/t10?,11?,12?,13-/m0/s1
InChIKeyPQYNLAZYCPIUPV-SKQCGHHBSA-N
MW227.78 g/mol
LogP3.13
Rot. Bonds3

About (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine

(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine (PubChem CID 164644249) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine
PubChem CID164644249
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine
SMILESClC[C@@H]1CCCN1CC1CC2CCC1C2
InChIInChI=1S/C13H22ClN/c14-8-13-2-1-5-15(13)9-12-7-10-3-4-11(12)6-10/h10-13H,1-9H2/t10?,11?,12?,13-/m0/s1
InChIKeyPQYNLAZYCPIUPV-SKQCGHHBSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine 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

2-[1-(2-bicyclo[2.2.1]heptanylmethyl)piperidin-2-yl]ethanamine
CID 79558165
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)-3-methylpyrrolidine
CID 102784549
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carbaldehyde
CID 79563432
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carboxylic acid
CID 79558379
2-(chloromethyl)-1-(cyclopentylmethyl)piperidine
CID 63386513
(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124728902
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520271
1-(2-bicyclo[2.2.1]heptanylmethyl)piperazine-2-carbonitrile
CID 79558167
(2S,6R)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,6-dimethylpiperidine
CID 101081315
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole
CID 79550055

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine?
The IUPAC name of (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine (CID 164644249) is (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine?
The canonical SMILES for (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine is ClC[C@@H]1CCCN1CC1CC2CCC1C2.
What is the InChIKey of (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine?
The InChIKey is PQYNLAZYCPIUPV-SKQCGHHBSA-N. The full InChI is InChI=1S/C13H22ClN/c14-8-13-2-1-5-15(13)9-12-7-10-3-4-11(12)6-10/h10-13H,1-9H2/t10?,11?,12?,13-/m0/s1.
What are the key properties of (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine?
(2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine has a molecular weight of 227.78 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bicyclo[2.2.1]heptanylmethyl)-2-(chloromethyl)pyrrolidine is sourced from PubChem (CID 164644249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).