methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate

C22H28N2O3 — CID 86839651

IUPACmethyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)N2CCC(C(=O)OC)(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N2O3/c1-3-13-23-14-9-18(10-15-23)20(25)24-16-11-22(12-17-24,21(26)27-2)19-7-5-4-6-8-19/h1,4-8,18H,9-17H2,2H3
InChIKeyCRUZQHVWEOAWHZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate

methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate (PubChem CID 86839651) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
PubChem CID86839651
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)N2CCC(C(=O)OC)(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N2O3/c1-3-13-23-14-9-18(10-15-23)20(25)24-16-11-22(12-17-24,21(26)27-2)19-7-5-4-6-8-19/h1,4-8,18H,9-17H2,2H3
InChIKeyCRUZQHVWEOAWHZ-UHFFFAOYSA-N
XLogP2.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2R)-oxolane-2-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362626
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate
CID 167992255
methyl 4-phenyl-1-(propan-2-ylcarbamoyl)piperidine-4-carboxylate
CID 87012984
methyl 4-phenyl-1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate
CID 55513594
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789
methyl 1-[2-(4-hydroxyphenyl)acetyl]-4-phenylpiperidine-4-carboxylate
CID 78838423
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 71993968
methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
CID 154198152
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
cyclohexyl-[4-phenyl-4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]methanone
CID 22241011

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate (CID 86839651) is methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate is C#CCN1CCC(C(=O)N2CCC(C(=O)OC)(c3ccccc3)CC2)CC1.
What is the InChIKey of methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is CRUZQHVWEOAWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-13-23-14-9-18(10-15-23)20(25)24-16-11-22(12-17-24,21(26)27-2)19-7-5-4-6-8-19/h1,4-8,18H,9-17H2,2H3.
What are the key properties of methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate?
methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 86839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).