1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate

C20H32ClNO7 — CID 102352512

IUPAC1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCCl)(C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClNO7/c1-8-27-14(23)13-12-20(10-9-11-21,16(25)28-18(2,3)4)15(24)22(13)17(26)29-19(5,6)7/h13H,8-12H2,1-7H3/t13-,20?/m0/s1
InChIKeyIKDGSMJFNICYAY-SZQRVLIRSA-N
MW433.93 g/mol
LogP3.43
Rot. Bonds6

About 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate (PubChem CID 102352512) has the molecular formula C20H32ClNO7 and a molecular weight of 433.93 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
PubChem CID102352512
Molecular FormulaC20H32ClNO7
Molecular Weight433.93 g/mol
Exact Mass433.19
IUPAC Name1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCCl)(C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClNO7/c1-8-27-14(23)13-12-20(10-9-11-21,16(25)28-18(2,3)4)15(24)22(13)17(26)29-19(5,6)7/h13H,8-12H2,1-7H3/t13-,20?/m0/s1
InChIKeyIKDGSMJFNICYAY-SZQRVLIRSA-N
XLogP3.43
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 56602093
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
6-O-tert-butyl 5-O-ethyl (3S,5R)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 89319904
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 87802774
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
2-O-tert-butyl 3-O-ethyl (3R,5R,6E)-9-benzyl-6-(2-methoxy-2-oxoethylidene)-1,10-dioxo-2,9-diazaspiro[4.5]decane-2,3-dicarboxylate
CID 10864015
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 178027274
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate (CID 102352512) is 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate is CCOC(=O)[C@@H]1CC(CCCCl)(C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The InChIKey is IKDGSMJFNICYAY-SZQRVLIRSA-N. The full InChI is InChI=1S/C20H32ClNO7/c1-8-27-14(23)13-12-20(10-9-11-21,16(25)28-18(2,3)4)15(24)22(13)17(26)29-19(5,6)7/h13H,8-12H2,1-7H3/t13-,20?/m0/s1.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate has a molecular weight of 433.93 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 102352512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).