methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate

C25H31NO4 — CID 10971596

IUPACmethyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C[C@H]1CC[C@@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C25H31NO4/c1-18(20-12-8-5-9-13-20)26(17-19-10-6-4-7-11-19)22-15-14-21(16-23(27)29-2)24(22)25(28)30-3/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24-/m1/s1
InChIKeyJFLNTJDJEWSEID-QMBPOEKNSA-N
MW409.53 g/mol
LogP4.38
Rot. Bonds8

About methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate

methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate (PubChem CID 10971596) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
PubChem CID10971596
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C[C@H]1CC[C@@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C25H31NO4/c1-18(20-12-8-5-9-13-20)26(17-19-10-6-4-7-11-19)22-15-14-21(16-23(27)29-2)24(22)25(28)30-3/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24-/m1/s1
InChIKeyJFLNTJDJEWSEID-QMBPOEKNSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate (CID 10971596) is methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate is COC(=O)C[C@H]1CC[C@@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?
The InChIKey is JFLNTJDJEWSEID-QMBPOEKNSA-N. The full InChI is InChI=1S/C25H31NO4/c1-18(20-12-8-5-9-13-20)26(17-19-10-6-4-7-11-19)22-15-14-21(16-23(27)29-2)24(22)25(28)30-3/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?
methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10971596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).