(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C19H27ClN2O2 — CID 72893594

IUPAC(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)c1
InChIInChI=1S/C19H27ClN2O2/c1-14-4-5-18(20)17(8-14)19(24)22-11-15(9-16(12-22)13-23)10-21-6-2-3-7-21/h4-5,8,15-16,23H,2-3,6-7,9-13H2,1H3/t15-,16+/m1/s1
InChIKeyKRYJXJHPDCPFGV-CVEARBPZSA-N
MW350.89 g/mol
LogP2.81
Rot. Bonds4

About (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 72893594) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID72893594
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)c1
InChIInChI=1S/C19H27ClN2O2/c1-14-4-5-18(20)17(8-14)19(24)22-11-15(9-16(12-22)13-23)10-21-6-2-3-7-21/h4-5,8,15-16,23H,2-3,6-7,9-13H2,1H3/t15-,16+/m1/s1
InChIKeyKRYJXJHPDCPFGV-CVEARBPZSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72837140
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone
CID 70777569
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 171359231
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 72893594) is (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is Cc1ccc(Cl)c(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is KRYJXJHPDCPFGV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-14-4-5-18(20)17(8-14)19(24)22-11-15(9-16(12-22)13-23)10-21-6-2-3-7-21/h4-5,8,15-16,23H,2-3,6-7,9-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 350.89 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72893594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).