[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate

C22H31NO3 — CID 157393240

IUPAC[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCC4COC4)cc31)[C@@H]2N
InChIInChI=1S/C22H31NO3/c1-22-10-4-2-3-5-17(21(22)23)11-16-7-8-18(12-19(16)22)26-20(24)9-6-15-13-25-14-15/h7-8,12,15,17,21H,2-6,9-11,13-14,23H2,1H3/t17-,21-,22+/m0/s1
InChIKeyPWEXTGPZCGVKBP-BULFRSBZSA-N
MW357.49 g/mol
LogP3.74
Rot. Bonds4

About [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate (PubChem CID 157393240) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate.

Molecular Properties

Compound Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
PubChem CID157393240
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCC4COC4)cc31)[C@@H]2N
InChIInChI=1S/C22H31NO3/c1-22-10-4-2-3-5-17(21(22)23)11-16-7-8-18(12-19(16)22)26-20(24)9-6-15-13-25-14-15/h7-8,12,15,17,21H,2-6,9-11,13-14,23H2,1H3/t17-,21-,22+/m0/s1
InChIKeyPWEXTGPZCGVKBP-BULFRSBZSA-N
XLogP3.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
CID 139492319
6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
CID 139492360
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 138672954
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 138671887
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 138671915
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
CID 142351095
(1R,9S,15S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672240
(1R,9S,15S)-1-methyl-4-phenylmethoxytricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 155036156
[(1R,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]carbamate
CID 138672956
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
[(1R,9S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]methanol
CID 153437146

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate?
The IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate (CID 157393240) is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate.
What is the SMILES notation for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate?
The canonical SMILES for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate is C[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCC4COC4)cc31)[C@@H]2N.
What is the InChIKey of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate?
The InChIKey is PWEXTGPZCGVKBP-BULFRSBZSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22-10-4-2-3-5-17(21(22)23)11-16-7-8-18(12-19(16)22)26-20(24)9-6-15-13-25-14-15/h7-8,12,15,17,21H,2-6,9-11,13-14,23H2,1H3/t17-,21-,22+/m0/s1.
What are the key properties of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate?
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate has a molecular weight of 357.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate is sourced from PubChem (CID 157393240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).