1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate

C15H25NO6 — CID 91654881

IUPAC1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h10-11H,6-9H2,1-5H3/t10-,11?/m1/s1
InChIKeyQVFYELHUZMOHPV-NFJWQWPMSA-N
MW315.37 g/mol
LogP1.60
Rot. Bonds4

About 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate

1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate (PubChem CID 91654881) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
PubChem CID91654881
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h10-11H,6-9H2,1-5H3/t10-,11?/m1/s1
InChIKeyQVFYELHUZMOHPV-NFJWQWPMSA-N
XLogP1.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
CID 68880675
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate (CID 91654881) is 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate?
The InChIKey is QVFYELHUZMOHPV-NFJWQWPMSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h10-11H,6-9H2,1-5H3/t10-,11?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate?
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate is sourced from PubChem (CID 91654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).