(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C22H27N3O4 — CID 125131830

IUPAC(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H27N3O4/c26-20(25-17-7-3-1-5-15(17)13-18(25)21(27)28)14-9-11-24(12-10-14)22-23-16-6-2-4-8-19(16)29-22/h2,4,6,8,14-15,17-18H,1,3,5,7,9-13H2,(H,27,28)/t15-,17+,18-/m0/s1
InChIKeyFFPMNUTZAUJEMU-JQHSSLGASA-N
MW397.48 g/mol
LogP3.29
Rot. Bonds3

About (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125131830) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125131830
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H27N3O4/c26-20(25-17-7-3-1-5-15(17)13-18(25)21(27)28)14-9-11-24(12-10-14)22-23-16-6-2-4-8-19(16)29-22/h2,4,6,8,14-15,17-18H,1,3,5,7,9-13H2,(H,27,28)/t15-,17+,18-/m0/s1
InChIKeyFFPMNUTZAUJEMU-JQHSSLGASA-N
XLogP3.29
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
(2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 130473328
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
(2S,3aR,7aS)-1-(1-acetylpiperidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124681604
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 16590198
(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124917855
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125131830) is (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FFPMNUTZAUJEMU-JQHSSLGASA-N. The full InChI is InChI=1S/C22H27N3O4/c26-20(25-17-7-3-1-5-15(17)13-18(25)21(27)28)14-9-11-24(12-10-14)22-23-16-6-2-4-8-19(16)29-22/h2,4,6,8,14-15,17-18H,1,3,5,7,9-13H2,(H,27,28)/t15-,17+,18-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125131830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).