methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C13H23NO3 — CID 11949097

IUPACmethyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCCN1[C@@H]2C[C@@H](O)CC[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-6-14-11-8-10(15)5-4-9(11)7-12(14)13(16)17-2/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+/m1/s1
InChIKeyJFTCGPFMAZOKGM-KXNHARMFSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds3

About methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949097) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949097
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCCN1[C@@H]2C[C@@H](O)CC[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-6-14-11-8-10(15)5-4-9(11)7-12(14)13(16)17-2/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+/m1/s1
InChIKeyJFTCGPFMAZOKGM-KXNHARMFSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

(2S,3aS,7aS)-1-methyl-octahydro-1H-indole-2-carboxylic acid
CID 9815859
methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949113
(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acid
CID 91034909
N-methyl octahydroindole-2-carboxylic acid
CID 11401162
2-Carboxy-6-hydroxy-octahydroindole
CID 54038911
methyl (2R,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949098
methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949099
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949112
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
1-[2-(2,2,2-Trifluoroethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469508
1-[3-(2,2,2-Trifluoroethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469711
1-[2-(Trifluoromethoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470105

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949097) is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CCCN1[C@@H]2C[C@@H](O)CC[C@@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is JFTCGPFMAZOKGM-KXNHARMFSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-6-14-11-8-10(15)5-4-9(11)7-12(14)13(16)17-2/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).