1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C21H30N2O7 — CID 7569687

IUPAC1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H30N2O7/c1-11-15(19(26)28-7)12(2)22-16(11)17(24)13(3)29-18(25)14-9-8-10-23(14)20(27)30-21(4,5)6/h13-14,22H,8-10H2,1-7H3/t13-,14+/m1/s1
InChIKeyAAOIIMOINVKTCR-KGLIPLIRSA-N
MW422.48 g/mol
LogP2.93
Rot. Bonds5

About 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569687) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569687
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H30N2O7/c1-11-15(19(26)28-7)12(2)22-16(11)17(24)13(3)29-18(25)14-9-8-10-23(14)20(27)30-21(4,5)6/h13-14,22H,8-10H2,1-7H3/t13-,14+/m1/s1
InChIKeyAAOIIMOINVKTCR-KGLIPLIRSA-N
XLogP2.93
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate
CID 132942914
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
methyl 2,4-dimethyl-5-(2-methylpiperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 18106364
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 51966139
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763300
2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395690
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8767745

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569687) is 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is AAOIIMOINVKTCR-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-11-15(19(26)28-7)12(2)22-16(11)17(24)13(3)29-18(25)14-9-8-10-23(14)20(27)30-21(4,5)6/h13-14,22H,8-10H2,1-7H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).