(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide

C16H21NO3 — CID 177430650

IUPAC(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)NCc1ccco1
InChIInChI=1S/C16H21NO3/c1-15(2)11-6-7-16(15,3)13(18)12(11)14(19)17-9-10-5-4-8-20-10/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)/t11-,12+,16+/m0/s1
InChIKeyYRDOETHDMMXTLR-HWWQOWPSSA-N
MW275.35 g/mol
LogP2.54
Rot. Bonds3

About (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 177430650) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID177430650
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)NCc1ccco1
InChIInChI=1S/C16H21NO3/c1-15(2)11-6-7-16(15,3)13(18)12(11)14(19)17-9-10-5-4-8-20-10/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)/t11-,12+,16+/m0/s1
InChIKeyYRDOETHDMMXTLR-HWWQOWPSSA-N
XLogP2.54
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23681912
(1R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 802531
(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
CID 11871437
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
(4S)-N-(furan-2-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 706698
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984
4-N-cyclopropyl-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144668
N-(furan-2-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 557216
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide (CID 177430650) is (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)NCc1ccco1.
What is the InChIKey of (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YRDOETHDMMXTLR-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)11-6-7-16(15,3)13(18)12(11)14(19)17-9-10-5-4-8-20-10/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)/t11-,12+,16+/m0/s1.
What are the key properties of (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 177430650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).