1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid

C21H23NO3S — CID 124698267

IUPAC1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccsc1[C@H]1C[C@@H]1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H23NO3S/c1-14-7-12-26-18(14)16-13-17(16)19(23)22-10-8-21(9-11-22,20(24)25)15-5-3-2-4-6-15/h2-7,12,16-17H,8-11,13H2,1H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyQOYXJSJWZGMVCH-IRXDYDNUSA-N
MW369.49 g/mol
LogP3.81
Rot. Bonds4

About 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid

1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 124698267) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID124698267
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccsc1[C@H]1C[C@@H]1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H23NO3S/c1-14-7-12-26-18(14)16-13-17(16)19(23)22-10-8-21(9-11-22,20(24)25)15-5-3-2-4-6-15/h2-7,12,16-17H,8-11,13H2,1H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyQOYXJSJWZGMVCH-IRXDYDNUSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 100623581
1-[(1S,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 124702859
(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978322
2-[(2S)-4-[(1S,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124698180
4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554
[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1R)-2-thiophen-2-ylcyclopropyl]methanone
CID 138391568
[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone
CID 98915932
[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129423576
[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]-[(1R,2S)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129326445
1-(5-methyloxolane-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512794
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168299
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 124698267) is 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccsc1[C@H]1C[C@@H]1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is QOYXJSJWZGMVCH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-14-7-12-26-18(14)16-13-17(16)19(23)22-10-8-21(9-11-22,20(24)25)15-5-3-2-4-6-15/h2-7,12,16-17H,8-11,13H2,1H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 124698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).