(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol

C12H16ClNO — CID 93478443

IUPAC(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1c(Cl)cccc1CN1CC[C@H](O)C1
InChIInChI=1S/C12H16ClNO/c1-9-10(3-2-4-12(9)13)7-14-6-5-11(15)8-14/h2-4,11,15H,5-8H2,1H3/t11-/m0/s1
InChIKeyXHGADBVJTZEVFK-NSHDSACASA-N
MW225.72 g/mol
LogP2.22
Rot. Bonds2

About (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol

(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 93478443) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
PubChem CID93478443
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1c(Cl)cccc1CN1CC[C@H](O)C1
InChIInChI=1S/C12H16ClNO/c1-9-10(3-2-4-12(9)13)7-14-6-5-11(15)8-14/h2-4,11,15H,5-8H2,1H3/t11-/m0/s1
InChIKeyXHGADBVJTZEVFK-NSHDSACASA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-ol
CID 24904413
1-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-3-ol;hydrochloride
CID 131703576
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 62916132
1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 115532407
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
(3S)-1-[(5-bromo-2-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103663267
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
(3S)-1-[(2-fluoro-3-methylphenyl)methyl]piperidin-3-ol
CID 24904595
(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 124615120
(3R)-1-[[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 124828861

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol (CID 93478443) is (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol is Cc1c(Cl)cccc1CN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is XHGADBVJTZEVFK-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9-10(3-2-4-12(9)13)7-14-6-5-11(15)8-14/h2-4,11,15H,5-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol?
(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 225.72 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 93478443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).