methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate

C18H25NO4 — CID 10087314

IUPACmethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C18H25NO4/c1-21-16-8-7-13(11-17(16)23-15-5-3-4-6-15)14-9-10-19(12-14)18(20)22-2/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyZSJIVPYJQSYHBN-CQSZACIVSA-N
MW319.40 g/mol
LogP3.57
Rot. Bonds4

About methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate

methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 10087314) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID10087314
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C18H25NO4/c1-21-16-8-7-13(11-17(16)23-15-5-3-4-6-15)14-9-10-19(12-14)18(20)22-2/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyZSJIVPYJQSYHBN-CQSZACIVSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 10087314) is methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZSJIVPYJQSYHBN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-16-8-7-13(11-17(16)23-15-5-3-4-6-15)14-9-10-19(12-14)18(20)22-2/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10087314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).