(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine

C14H28N2O2 — CID 174521109

IUPAC(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)[C@@H]1CN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C10H17NO2.C4H11N/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-4(2,3)5/h7-9,11H,1-6H2,(H,12,13);5H2,1-3H3/t7-,8-,9-;/m0./s1
InChIKeyVKRDIROWIBNPNJ-YWUTZLAHSA-N
MW256.39 g/mol
LogP1.98
Rot. Bonds1

About (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine

(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 174521109) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID174521109
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)[C@@H]1CN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C10H17NO2.C4H11N/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-4(2,3)5/h7-9,11H,1-6H2,(H,12,13);5H2,1-3H3/t7-,8-,9-;/m0./s1
InChIKeyVKRDIROWIBNPNJ-YWUTZLAHSA-N
XLogP1.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine with MolForge

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Related Compounds

ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate
CID 117272825
6-cyclohexylpiperidine-3-carboxylic acid
CID 83916848
6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid
CID 83916849
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 83817432
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 83816195
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
CID 83816131
2-cyclopentylpiperidine-4-carboxylic acid
CID 82398754
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
CID 117272835
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
(3R,5S,6S)-5,6-dimethylpiperidine-3-carboxylic acid
CID 178194412

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 174521109) is (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.O=C(O)[C@@H]1CN[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is VKRDIROWIBNPNJ-YWUTZLAHSA-N. The full InChI is InChI=1S/C10H17NO2.C4H11N/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-4(2,3)5/h7-9,11H,1-6H2,(H,12,13);5H2,1-3H3/t7-,8-,9-;/m0./s1.
What are the key properties of (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine?
(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 256.39 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 174521109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).