1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

C30H36N2O2 — CID 142020821

IUPAC1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCN1CCC(c2ccccc2)CC1.O=C(O)[C@@H](c1ccccc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H19NO2.C12H17N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-10,16-17H,11-13H2,(H,20,21);2-6,12H,7-10H2,1H3/t16?,17-;/m1./s1
InChIKeyYTNPPUMGNTUMMZ-KOUJAAPTSA-N
MW456.63 g/mol
LogP5.80
Rot. Bonds5

About 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (PubChem CID 142020821) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
PubChem CID142020821
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCN1CCC(c2ccccc2)CC1.O=C(O)[C@@H](c1ccccc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H19NO2.C12H17N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-10,16-17H,11-13H2,(H,20,21);2-6,12H,7-10H2,1H3/t16?,17-;/m1./s1
InChIKeyYTNPPUMGNTUMMZ-KOUJAAPTSA-N
XLogP5.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopropyl-2-phenyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95298740
(2R)-N-cyclopropyl-2-phenyl-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 98755732
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 79406550
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
2-(4-fluorophenyl)-2-(3-pyridin-3-ylpyrrolidin-1-yl)acetic acid
CID 136550171
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
CID 174394805

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The IUPAC name of 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (CID 142020821) is 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is CN1CCC(c2ccccc2)CC1.O=C(O)[C@@H](c1ccccc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The InChIKey is YTNPPUMGNTUMMZ-KOUJAAPTSA-N. The full InChI is InChI=1S/C18H19NO2.C12H17N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-10,16-17H,11-13H2,(H,20,21);2-6,12H,7-10H2,1H3/t16?,17-;/m1./s1.
What are the key properties of 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid has a molecular weight of 456.63 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 142020821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).