cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate

C24H29NO3 — CID 46901461

IUPACcis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3/t21-,24+/m0/s1
InChIKeyBDSYECBSUUOPCT-XUZZJYLKSA-N
MW379.50 g/mol
LogP3.41
Rot. Bonds5

About cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 46901461) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate
PubChem CID46901461
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namecis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3/t21-,24+/m0/s1
InChIKeyBDSYECBSUUOPCT-XUZZJYLKSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate (CID 46901461) is cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is BDSYECBSUUOPCT-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 46901461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).