3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid

C12H20N2O4 — CID 66167372

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C12H20N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h7-10,14-15H,1-6H2,(H,13,16)(H,17,18)
InChIKeyYFGWFZFTTNEPPN-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.53
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 66167372) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
PubChem CID66167372
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C12H20N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h7-10,14-15H,1-6H2,(H,13,16)(H,17,18)
InChIKeyYFGWFZFTTNEPPN-UHFFFAOYSA-N
XLogP-0.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid with MolForge

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
N-(2-hydroxy-4,4-dimethylpentyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119328909
N-(4-hydroxy-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 66089268
propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
CID 119338446
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
N-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 75482001
1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450670
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
CID 62695071
N-(2-methoxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278884
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
N-(3,3,3-trifluoropropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63227285
N-[(4-hydroxycyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106135587

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid (CID 66167372) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid is O=C(O)C(O)CNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is YFGWFZFTTNEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h7-10,14-15H,1-6H2,(H,13,16)(H,17,18).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).