(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

C19H29NO3 — CID 797255

IUPAC(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C19H29NO3/c1-19(2)8-6-7-13-11-14(15(18(22)23)12-16(13)19)17(21)20-9-4-3-5-10-20/h14-15H,3-12H2,1-2H3,(H,22,23)/t14-,15-/m1/s1
InChIKeyOSMRSCRRFQBSNS-HUUCEWRRSA-N
MW319.45 g/mol
LogP3.62
Rot. Bonds2

About (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 797255) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID797255
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C19H29NO3/c1-19(2)8-6-7-13-11-14(15(18(22)23)12-16(13)19)17(21)20-9-4-3-5-10-20/h14-15H,3-12H2,1-2H3,(H,22,23)/t14-,15-/m1/s1
InChIKeyOSMRSCRRFQBSNS-HUUCEWRRSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143276982
acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143002875
trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976964
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978731
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6464838
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62936035
(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 6954799
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (CID 797255) is (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](C(=O)N1CCCCC1)C2.
What is the InChIKey of (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is OSMRSCRRFQBSNS-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H29NO3/c1-19(2)8-6-7-13-11-14(15(18(22)23)12-16(13)19)17(21)20-9-4-3-5-10-20/h14-15H,3-12H2,1-2H3,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).