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

C29H32N2O6 — CID 66662262

IUPACethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1
InChIInChI=1S/C29H32N2O6/c1-2-36-26(34)30-16-13-28(35,14-17-30)21-9-7-20(8-10-21)27(11-12-27)25(33)31-18-15-29(19-31)23-6-4-3-5-22(23)24(32)37-29/h3-10,35H,2,11-19H2,1H3/t29-/m0/s1
InChIKeyXQXZUDDQHFRKDZ-LJAQVGFWSA-N
MW504.58 g/mol
LogP3.46
Rot. Bonds4

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

ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate (PubChem CID 66662262) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
PubChem CID66662262
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Nameethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1
InChIInChI=1S/C29H32N2O6/c1-2-36-26(34)30-16-13-28(35,14-17-30)21-9-7-20(8-10-21)27(11-12-27)25(33)31-18-15-29(19-31)23-6-4-3-5-22(23)24(32)37-29/h3-10,35H,2,11-19H2,1H3/t29-/m0/s1
InChIKeyXQXZUDDQHFRKDZ-LJAQVGFWSA-N
XLogP3.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66661864
1'-[1-[4-(4-hydroxyoxan-4-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662760
ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914
1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662245
4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]benzonitrile
CID 66662420
1'-[1-(4-chlorophenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662217
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662177
1'-[1-(4-pyrazol-1-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662207
propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66662248
1-methyl-3-[4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]imidazolidine-2,4-dione
CID 66662747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate (CID 66662262) is ethyl 4-hydroxy-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-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(O)(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
The InChIKey is XQXZUDDQHFRKDZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-2-36-26(34)30-16-13-28(35,14-17-30)21-9-7-20(8-10-21)27(11-12-27)25(33)31-18-15-29(19-31)23-6-4-3-5-22(23)24(32)37-29/h3-10,35H,2,11-19H2,1H3/t29-/m0/s1.
What are the key properties of ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate?
ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66662262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).