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

C14H23NO3 — CID 11949099

IUPACmethyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H23NO3/c1-18-14(17)13-6-10-4-5-11(16)7-12(10)15(13)8-9-2-3-9/h9-13,16H,2-8H2,1H3/t10-,11+,12-,13+/m1/s1
InChIKeyQBFXJTYPVLKIPY-XQHKEYJVSA-N
MW253.34 g/mol
LogP1.17
Rot. Bonds3

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

methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949099) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949099
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H23NO3/c1-18-14(17)13-6-10-4-5-11(16)7-12(10)15(13)8-9-2-3-9/h9-13,16H,2-8H2,1H3/t10-,11+,12-,13+/m1/s1
InChIKeyQBFXJTYPVLKIPY-XQHKEYJVSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949099) is methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC1CC1.
What is the InChIKey of methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is QBFXJTYPVLKIPY-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-18-14(17)13-6-10-4-5-11(16)7-12(10)15(13)8-9-2-3-9/h9-13,16H,2-8H2,1H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 253.34 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)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).