(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide

C21H26N2O3 — CID 52517437

IUPAC(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide
SMILESCc1c([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)oc2ccccc12
InChIInChI=1S/C21H26N2O3/c1-13-17-7-3-4-8-18(17)26-19(13)14(2)22-20(24)16-6-5-11-23(12-16)21(25)15-9-10-15/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3,(H,22,24)/t14-,16+/m0/s1
InChIKeyYFTZABRDQGXHEZ-GOEBONIOSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds4

About (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide

(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 52517437) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide
PubChem CID52517437
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide
SMILESCc1c([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)oc2ccccc12
InChIInChI=1S/C21H26N2O3/c1-13-17-7-3-4-8-18(17)26-19(13)14(2)22-20(24)16-6-5-11-23(12-16)21(25)15-9-10-15/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3,(H,22,24)/t14-,16+/m0/s1
InChIKeyYFTZABRDQGXHEZ-GOEBONIOSA-N
XLogP3.57
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]oxane-4-carboxamide
CID 99833499
N-[1-(2-bromophenyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 47030959
2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120701736
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100844722
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
N-ethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]pyrrolidine-1-carboxamide
CID 166532637
1-(cyclopropanecarbonyl)-N-[1-(4-hydroxy-1-methylpyrazol-3-yl)ethyl]piperidine-3-carboxamide
CID 154846356
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61472055
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-cyclopropyl-2-phenylethyl]piperidine-3-carboxamide
CID 95632147
3-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 43172733

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide (CID 52517437) is (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide is Cc1c([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)oc2ccccc12.
What is the InChIKey of (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is YFTZABRDQGXHEZ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-17-7-3-4-8-18(17)26-19(13)14(2)22-20(24)16-6-5-11-23(12-16)21(25)15-9-10-15/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3,(H,22,24)/t14-,16+/m0/s1.
What are the key properties of (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide?
(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 52517437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).