[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate

C25H31NO4 — CID 175767596

IUPAC[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate
SMILESO=C(OCOC1CCC(c2ccccc2OCc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C25H31NO4/c27-25(26-16-6-7-17-26)30-19-29-22-14-12-21(13-15-22)23-10-4-5-11-24(23)28-18-20-8-2-1-3-9-20/h1-5,8-11,21-22H,6-7,12-19H2
InChIKeyBLNBINIOJZAIPV-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.50
Rot. Bonds7

About [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate

[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate (PubChem CID 175767596) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate
PubChem CID175767596
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate
SMILESO=C(OCOC1CCC(c2ccccc2OCc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C25H31NO4/c27-25(26-16-6-7-17-26)30-19-29-22-14-12-21(13-15-22)23-10-4-5-11-24(23)28-18-20-8-2-1-3-9-20/h1-5,8-11,21-22H,6-7,12-19H2
InChIKeyBLNBINIOJZAIPV-UHFFFAOYSA-N
XLogP5.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-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 [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate?
The IUPAC name of [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate (CID 175767596) is [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate is O=C(OCOC1CCC(c2ccccc2OCc2ccccc2)CC1)N1CCCC1.
What is the InChIKey of [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate?
The InChIKey is BLNBINIOJZAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c27-25(26-16-6-7-17-26)30-19-29-22-14-12-21(13-15-22)23-10-4-5-11-24(23)28-18-20-8-2-1-3-9-20/h1-5,8-11,21-22H,6-7,12-19H2.
What are the key properties of [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate?
[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 175767596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).