tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate

C23H35NO3 — CID 122468621

IUPACtert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](CC2CCC(C3=CCCCC3)CC2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H35NO3/c1-16-14-20(24(21(16)25)22(26)27-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h8,17,19-20H,1,5-7,9-15H2,2-4H3/t17?,19?,20-/m0/s1
InChIKeyANIYCZBXVDNKPK-UUKMXZOPSA-N
MW373.54 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate

tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate (PubChem CID 122468621) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
PubChem CID122468621
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Nametert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](CC2CCC(C3=CCCCC3)CC2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H35NO3/c1-16-14-20(24(21(16)25)22(26)27-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h8,17,19-20H,1,5-7,9-15H2,2-4H3/t17?,19?,20-/m0/s1
InChIKeyANIYCZBXVDNKPK-UUKMXZOPSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 156697226
4-(cyclohexen-1-yl)cyclohexan-1-amine
CID 146223069
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
(1E)-1-cyclohexylcyclododecene
CID 139760943
tert-butyl 3-(cyclooctene-1-carbonyl)pyrrolidine-1-carboxylate
CID 107092130
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636503
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
CID 123997858
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123601530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate (CID 122468621) is tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate is C=C1C[C@@H](CC2CCC(C3=CCCCC3)CC2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate?
The InChIKey is ANIYCZBXVDNKPK-UUKMXZOPSA-N. The full InChI is InChI=1S/C23H35NO3/c1-16-14-20(24(21(16)25)22(26)27-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h8,17,19-20H,1,5-7,9-15H2,2-4H3/t17?,19?,20-/m0/s1.
What are the key properties of tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate?
tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[4-(cyclohexen-1-yl)cyclohexyl]methyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 122468621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).