(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide

C18H24N2O4 — CID 95274252

IUPAC(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
SMILESCc1c(C(=O)N2CCC[C@H](C(N)=O)C2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24N2O4/c1-10-14-12(21)7-18(2,3)8-13(14)24-15(10)17(23)20-6-4-5-11(9-20)16(19)22/h11H,4-9H2,1-3H3,(H2,19,22)/t11-/m0/s1
InChIKeyREQSNLMLTTYXQV-NSHDSACASA-N
MW332.40 g/mol
LogP2.08
Rot. Bonds2

About (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide

(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide (PubChem CID 95274252) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
PubChem CID95274252
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
SMILESCc1c(C(=O)N2CCC[C@H](C(N)=O)C2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24N2O4/c1-10-14-12(21)7-18(2,3)8-13(14)24-15(10)17(23)20-6-4-5-11(9-20)16(19)22/h11H,4-9H2,1-3H3,(H2,19,22)/t11-/m0/s1
InChIKeyREQSNLMLTTYXQV-NSHDSACASA-N
XLogP2.08
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86946873
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 87000693
3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86954412
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 56521144
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86898575
3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
CID 51087398

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide (CID 95274252) is (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide is Cc1c(C(=O)N2CCC[C@H](C(N)=O)C2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is REQSNLMLTTYXQV-NSHDSACASA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10-14-12(21)7-18(2,3)8-13(14)24-15(10)17(23)20-6-4-5-11(9-20)16(19)22/h11H,4-9H2,1-3H3,(H2,19,22)/t11-/m0/s1.
What are the key properties of (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide?
(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 95274252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).