(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C11H13ClN2O2 — CID 97169687

IUPAC(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CC[C@H](CO)C1
InChIInChI=1S/C11H13ClN2O2/c12-10-9(2-1-4-13-10)11(16)14-5-3-8(6-14)7-15/h1-2,4,8,15H,3,5-7H2/t8-/m0/s1
InChIKeyAKUYLTDTBSKYFA-QMMMGPOBSA-N
MW240.69 g/mol
LogP1.19
Rot. Bonds2

About (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 97169687) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID97169687
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CC[C@H](CO)C1
InChIInChI=1S/C11H13ClN2O2/c12-10-9(2-1-4-13-10)11(16)14-5-3-8(6-14)7-15/h1-2,4,8,15H,3,5-7H2/t8-/m0/s1
InChIKeyAKUYLTDTBSKYFA-QMMMGPOBSA-N
XLogP1.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71643927
(3-aminopyrrolidin-1-yl)-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644269
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
[2-(ethylamino)-3-pyridinyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628604
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644537
(2-chloro-3-pyridinyl)-(7-oxa-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 119054617
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
[2-(dimethylamino)-3-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110311478

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 97169687) is (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cccnc1Cl)N1CC[C@H](CO)C1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AKUYLTDTBSKYFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-10-9(2-1-4-13-10)11(16)14-5-3-8(6-14)7-15/h1-2,4,8,15H,3,5-7H2/t8-/m0/s1.
What are the key properties of (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 240.69 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).