(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid

C18H23ClN2O5 — CID 90483391

IUPAC(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H21ClN2O.C2H2O4/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18;3-1(4)2(5)6/h3-5,12,15H,1-2,6-11H2;(H,3,4)(H,5,6)
InChIKeyMNXCZLBRUUEWKG-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.20
Rot. Bonds2

About (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid

(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 90483391) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
PubChem CID90483391
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H21ClN2O.C2H2O4/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18;3-1(4)2(5)6/h3-5,12,15H,1-2,6-11H2;(H,3,4)(H,5,6)
InChIKeyMNXCZLBRUUEWKG-UHFFFAOYSA-N
XLogP2.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2911932
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
(3-chlorophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617838
N-benzyl-1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693664
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid (CID 90483391) is (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is MNXCZLBRUUEWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.C2H2O4/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18;3-1(4)2(5)6/h3-5,12,15H,1-2,6-11H2;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid?
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 382.84 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 90483391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).