1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C17H21NO3 — CID 124591000

IUPAC1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO3/c1-12-11-18(15(19)17(8-9-17)16(20)21)10-7-14(12)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyUCMROHZYIYSEMK-TZMCWYRMSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds3

About 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 124591000) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID124591000
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO3/c1-12-11-18(15(19)17(8-9-17)16(20)21)10-7-14(12)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyUCMROHZYIYSEMK-TZMCWYRMSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62131428
[(1R,2S)-2-aminocyclopentyl]-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]methanone
CID 125146424
5-(3-methyl-4-phenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120685797
(3-methyl-4-phenylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336209
2-(2-methoxyethylamino)-1-(3-methyl-4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119805743
(3-aminocyclohexyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 119805710
3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136729315
3-(3-methyl-4-phenylpiperidine-1-carbonyl)-1H-pyrazole-5-carboxylic acid
CID 154846754
(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
3-(3-methyl-4-phenylpiperidin-1-yl)propanoic acid;hydrochloride
CID 119923167
1-(4-methyl-2-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62097275
1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 146145502

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 124591000) is 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is C[C@@H]1CN(C(=O)C2(C(=O)O)CC2)CC[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is UCMROHZYIYSEMK-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-11-18(15(19)17(8-9-17)16(20)21)10-7-14(12)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12-,14-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124591000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).