(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol

C22H33NO2 — CID 11002429

IUPAC(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
SMILESC=C[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)c1ccccc1
InChIInChI=1S/C22H33NO2/c1-5-17-14-23(15-22(17,25)18-9-7-6-8-10-18)21(3,4)19-12-11-16(2)13-20(19)24/h5-10,16-17,19-20,24-25H,1,11-15H2,2-4H3/t16-,17+,19-,20-,22-/m1/s1
InChIKeyPTRWKWJUCKOVMJ-HTJFHPCASA-N
MW343.51 g/mol
LogP3.57
Rot. Bonds4

About (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol

(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol (PubChem CID 11002429) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
PubChem CID11002429
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
SMILESC=C[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)c1ccccc1
InChIInChI=1S/C22H33NO2/c1-5-17-14-23(15-22(17,25)18-9-7-6-8-10-18)21(3,4)19-12-11-16(2)13-20(19)24/h5-10,16-17,19-20,24-25H,1,11-15H2,2-4H3/t16-,17+,19-,20-,22-/m1/s1
InChIKeyPTRWKWJUCKOVMJ-HTJFHPCASA-N
XLogP3.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol (CID 11002429) is (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol is C=C[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)c1ccccc1.
What is the InChIKey of (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol?
The InChIKey is PTRWKWJUCKOVMJ-HTJFHPCASA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-17-14-23(15-22(17,25)18-9-7-6-8-10-18)21(3,4)19-12-11-16(2)13-20(19)24/h5-10,16-17,19-20,24-25H,1,11-15H2,2-4H3/t16-,17+,19-,20-,22-/m1/s1.
What are the key properties of (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol?
(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol has a molecular weight of 343.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 11002429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).