cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate

C22H29NO4 — CID 67955681

IUPACcyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1
InChIInChI=1S/C22H29NO4/c1-26-20(24)13-12-17-8-10-18(11-9-17)16-23-22(14-4-5-15-22)21(25)27-19-6-2-3-7-19/h8-13,19,23H,2-7,14-16H2,1H3/b13-12+
InChIKeyMWVUFAKUYXWNHP-OUKQBFOZSA-N
MW371.48 g/mol
LogP3.76
Rot. Bonds7

About cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate

cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate (PubChem CID 67955681) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
PubChem CID67955681
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namecyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1
InChIInChI=1S/C22H29NO4/c1-26-20(24)13-12-17-8-10-18(11-9-17)16-23-22(14-4-5-15-22)21(25)27-19-6-2-3-7-19/h8-13,19,23H,2-7,14-16H2,1H3/b13-12+
InChIKeyMWVUFAKUYXWNHP-OUKQBFOZSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate (CID 67955681) is cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate is COC(=O)/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1.
What is the InChIKey of cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The InChIKey is MWVUFAKUYXWNHP-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-20(24)13-12-17-8-10-18(11-9-17)16-23-22(14-4-5-15-22)21(25)27-19-6-2-3-7-19/h8-13,19,23H,2-7,14-16H2,1H3/b13-12+.
What are the key properties of cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 67955681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).