ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate

C29H32N2O5 — CID 66661864

IUPACethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1
InChIInChI=1S/C29H32N2O5/c1-2-35-27(34)30-16-11-21(12-17-30)20-7-9-22(10-8-20)28(13-14-28)26(33)31-18-15-29(19-31)24-6-4-3-5-23(24)25(32)36-29/h3-10,21H,2,11-19H2,1H3/t29-/m0/s1
InChIKeyJFDWFTYRJYBHOZ-LJAQVGFWSA-N
MW488.58 g/mol
LogP4.35
Rot. Bonds4

About ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate

ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate (PubChem CID 66661864) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
PubChem CID66661864
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nameethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1
InChIInChI=1S/C29H32N2O5/c1-2-35-27(34)30-16-11-21(12-17-30)20-7-9-22(10-8-20)28(13-14-28)26(33)31-18-15-29(19-31)24-6-4-3-5-23(24)25(32)36-29/h3-10,21H,2,11-19H2,1H3/t29-/m0/s1
InChIKeyJFDWFTYRJYBHOZ-LJAQVGFWSA-N
XLogP4.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate (CID 66661864) is ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The InChIKey is JFDWFTYRJYBHOZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-2-35-27(34)30-16-11-21(12-17-30)20-7-9-22(10-8-20)28(13-14-28)26(33)31-18-15-29(19-31)24-6-4-3-5-23(24)25(32)36-29/h3-10,21H,2,11-19H2,1H3/t29-/m0/s1.
What are the key properties of ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66661864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).