(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H24N2O3 — CID 124778260

IUPAC(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC1CC1
InChIInChI=1S/C15H24N2O3/c18-14(16-8-10-5-6-10)9-17-12-4-2-1-3-11(12)7-13(17)15(19)20/h10-13H,1-9H2,(H,16,18)(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyHLGIJXOARVOQNF-UPJWGTAASA-N
MW280.37 g/mol
LogP1.23
Rot. Bonds5

About (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124778260) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124778260
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC1CC1
InChIInChI=1S/C15H24N2O3/c18-14(16-8-10-5-6-10)9-17-12-4-2-1-3-11(12)7-13(17)15(19)20/h10-13H,1-9H2,(H,16,18)(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyHLGIJXOARVOQNF-UPJWGTAASA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
(2S,3aS,7aS)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147742
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79172670
(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125119012
1-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470917

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124778260) is (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC1CC1.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HLGIJXOARVOQNF-UPJWGTAASA-N. The full InChI is InChI=1S/C15H24N2O3/c18-14(16-8-10-5-6-10)9-17-12-4-2-1-3-11(12)7-13(17)15(19)20/h10-13H,1-9H2,(H,16,18)(H,19,20)/t11-,12-,13+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124778260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).