1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

C18H29NO4 — CID 102236360

IUPAC1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(CC2CCCC2)=C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-12-11-19(17(21)23-18(2,3)4)15(16(20)22-5)14(12)10-13-8-6-7-9-13/h13,15H,6-11H2,1-5H3/t15-/m0/s1
InChIKeyCBJOYXZWYBJRQH-HNNXBMFYSA-N
MW323.43 g/mol
LogP3.68
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 102236360) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID102236360
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(CC2CCCC2)=C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-12-11-19(17(21)23-18(2,3)4)15(16(20)22-5)14(12)10-13-8-6-7-9-13/h13,15H,6-11H2,1-5H3/t15-/m0/s1
InChIKeyCBJOYXZWYBJRQH-HNNXBMFYSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate
CID 11346966
1-O-tert-butyl 2-O-methyl (2S)-3-(4-hydroxybutyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 72164624
tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
CID 101421560
1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236361

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 102236360) is 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C(CC2CCCC2)=C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is CBJOYXZWYBJRQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12-11-19(17(21)23-18(2,3)4)15(16(20)22-5)14(12)10-13-8-6-7-9-13/h13,15H,6-11H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 102236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).