methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate

C21H29NO4 — CID 175701479

IUPACmethyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@@H]2[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-25-21(24)22-18-12-11-17(18)20(23)19(22)13-26-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-6,15-20,23H,7-13H2,1H3/t15?,16?,17-,18+,19-,20-/m0/s1
InChIKeyAQNJNVWOOIDRAQ-SMUYKIOZSA-N
MW359.47 g/mol
LogP3.32
Rot. Bonds4

About methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 175701479) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID175701479
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@@H]2[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-25-21(24)22-18-12-11-17(18)20(23)19(22)13-26-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-6,15-20,23H,7-13H2,1H3/t15?,16?,17-,18+,19-,20-/m0/s1
InChIKeyAQNJNVWOOIDRAQ-SMUYKIOZSA-N
XLogP3.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 175701479) is methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)N1[C@@H]2CC[C@@H]2[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AQNJNVWOOIDRAQ-SMUYKIOZSA-N. The full InChI is InChI=1S/C21H29NO4/c1-25-21(24)22-18-12-11-17(18)20(23)19(22)13-26-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-6,15-20,23H,7-13H2,1H3/t15?,16?,17-,18+,19-,20-/m0/s1.
What are the key properties of methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 175701479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).