1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate

C18H29NO4 — CID 70263763

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C1CC=CC(C)C1
InChIInChI=1S/C18H29NO4/c1-12-7-6-8-13(9-12)14-10-19(11-15(14)16(20)22-5)17(21)23-18(2,3)4/h6-7,12-15H,8-11H2,1-5H3/t12?,13?,14-,15+/m0/s1
InChIKeyQYRRSRHSXDIPHV-PFSRBDOWSA-N
MW323.43 g/mol
LogP3.24
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate (PubChem CID 70263763) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
PubChem CID70263763
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C1CC=CC(C)C1
InChIInChI=1S/C18H29NO4/c1-12-7-6-8-13(9-12)14-10-19(11-15(14)16(20)22-5)17(21)23-18(2,3)4/h6-7,12-15H,8-11H2,1-5H3/t12?,13?,14-,15+/m0/s1
InChIKeyQYRRSRHSXDIPHV-PFSRBDOWSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate (CID 70263763) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C1CC=CC(C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is QYRRSRHSXDIPHV-PFSRBDOWSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12-7-6-8-13(9-12)14-10-19(11-15(14)16(20)22-5)17(21)23-18(2,3)4/h6-7,12-15H,8-11H2,1-5H3/t12?,13?,14-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 70263763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).