(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid

C16H21NO4 — CID 11871437

IUPAC(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
SMILESCC1(C)[C@@](C)(C(=O)O)[C@@]12CC[C@@H]2C(=O)NCc1ccco1
InChIInChI=1S/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/t11-,15-,16-/m1/s1
InChIKeyYKDHCCFJXBEINY-HFBAOOFYSA-N
MW291.35 g/mol
LogP2.42
Rot. Bonds4

About (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid

(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid (PubChem CID 11871437) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
PubChem CID11871437
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
SMILESCC1(C)[C@@](C)(C(=O)O)[C@@]12CC[C@@H]2C(=O)NCc1ccco1
InChIInChI=1S/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/t11-,15-,16-/m1/s1
InChIKeyYKDHCCFJXBEINY-HFBAOOFYSA-N
XLogP2.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid with MolForge

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Related Compounds

sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23681912
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114990378
(4S)-N-(furan-2-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 706698
(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
CID 177430650
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
4-ethyl-1-(furan-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61188086
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid (CID 11871437) is (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid is CC1(C)[C@@](C)(C(=O)O)[C@@]12CC[C@@H]2C(=O)NCc1ccco1.
What is the InChIKey of (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is YKDHCCFJXBEINY-HFBAOOFYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/t11-,15-,16-/m1/s1.
What are the key properties of (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid?
(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 11871437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).