2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid

C19H29NO4 — CID 166289964

IUPAC2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCO[C@]12CCC[C@H](C[C@@H](NC(=O)C3(C(=O)O)CC4(CCC4)C3)C1)C2
InChIInChI=1S/C19H29NO4/c1-24-18-7-2-4-13(9-18)8-14(10-18)20-15(21)19(16(22)23)11-17(12-19)5-3-6-17/h13-14H,2-12H2,1H3,(H,20,21)(H,22,23)/t13-,14-,18+/m1/s1
InChIKeyFCRLRCYAWLIXQY-LBTNJELSSA-N
MW335.44 g/mol
LogP2.88
Rot. Bonds4

About 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid

2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 166289964) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID166289964
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCO[C@]12CCC[C@H](C[C@@H](NC(=O)C3(C(=O)O)CC4(CCC4)C3)C1)C2
InChIInChI=1S/C19H29NO4/c1-24-18-7-2-4-13(9-18)8-14(10-18)20-15(21)19(16(22)23)11-17(12-19)5-3-6-17/h13-14H,2-12H2,1H3,(H,20,21)(H,22,23)/t13-,14-,18+/m1/s1
InChIKeyFCRLRCYAWLIXQY-LBTNJELSSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid
CID 166242815
(1S,3R,5R)-1-methoxybicyclo[3.3.1]nonan-3-amine
CID 138987517
1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 64742178
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64742373
1-[(2-methoxycyclopentyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62088973
3-(1-ethoxy-3-bicyclo[3.3.1]nonanyl)-N-piperidin-4-ylpropanamide
CID 175631724
1-[(2,2-dimethylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79872847
spiro[2.5]octane-7,7-dicarboxylic acid
CID 134849425
1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 99576677
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid (CID 166289964) is 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid is CO[C@]12CCC[C@H](C[C@@H](NC(=O)C3(C(=O)O)CC4(CCC4)C3)C1)C2.
What is the InChIKey of 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is FCRLRCYAWLIXQY-LBTNJELSSA-N. The full InChI is InChI=1S/C19H29NO4/c1-24-18-7-2-4-13(9-18)8-14(10-18)20-15(21)19(16(22)23)11-17(12-19)5-3-6-17/h13-14H,2-12H2,1H3,(H,20,21)(H,22,23)/t13-,14-,18+/m1/s1.
What are the key properties of 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 335.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,5R)-1-methoxy-3-bicyclo[3.3.1]nonanyl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 166289964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).