(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid

C13H19NO3 — CID 129408696

IUPAC(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
SMILESCC(=O)N1C[C@]2(C)[C@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3
InChIInChI=1S/C13H19NO3/c1-8(15)14-7-11(2)9-4-5-12(11,3)13(14,6-9)10(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13+/m0/s1
InChIKeyNSPMPDHJHHKHFR-WKSBVSIWSA-N
MW237.30 g/mol
LogP1.50
Rot. Bonds1

About (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid

(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid (PubChem CID 129408696) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
PubChem CID129408696
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
SMILESCC(=O)N1C[C@]2(C)[C@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3
InChIInChI=1S/C13H19NO3/c1-8(15)14-7-11(2)9-4-5-12(11,3)13(14,6-9)10(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13+/m0/s1
InChIKeyNSPMPDHJHHKHFR-WKSBVSIWSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid with MolForge

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Related Compounds

(3S)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
CID 102533934
(1S,3R,6S,7S)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 98095665
(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium
CID 23962884
1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
CID 146136171
butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 86809294
N-[(1R,3S,6S,7S)-3-cyano-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl]acetamide
CID 98135407
(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 98151603
1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone
CID 22336195
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 4632079
(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 23308234
(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 942813

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid?
The IUPAC name of (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid (CID 129408696) is (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid?
The canonical SMILES for (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid is CC(=O)N1C[C@]2(C)[C@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3.
What is the InChIKey of (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid?
The InChIKey is NSPMPDHJHHKHFR-WKSBVSIWSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(15)14-7-11(2)9-4-5-12(11,3)13(14,6-9)10(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13+/m0/s1.
What are the key properties of (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid?
(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid is sourced from PubChem (CID 129408696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).