ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate

C28H52N4O8 — CID 163359559

IUPACditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/2C14H26N2O4/c2*1-13(2,3)19-11(17)9-7-16(8-10(9)15)12(18)20-14(4,5)6/h2*9-10H,7-8,15H2,1-6H3
InChIKeyORMBVVPRISNQOR-UHFFFAOYSA-N
MW572.74 g/mol
LogP3.04
Rot. Bonds2

About ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate

ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate (PubChem CID 163359559) has the molecular formula C28H52N4O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
PubChem CID163359559
Molecular FormulaC28H52N4O8
Molecular Weight572.74 g/mol
Exact Mass572.38
IUPAC Nameditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/2C14H26N2O4/c2*1-13(2,3)19-11(17)9-7-16(8-10(9)15)12(18)20-14(4,5)6/h2*9-10H,7-8,15H2,1-6H3
InChIKeyORMBVVPRISNQOR-UHFFFAOYSA-N
XLogP3.04
TPSA163.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate (CID 163359559) is ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.
What is the InChIKey of ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate?
The InChIKey is ORMBVVPRISNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26N2O4/c2*1-13(2,3)19-11(17)9-7-16(8-10(9)15)12(18)20-14(4,5)6/h2*9-10H,7-8,15H2,1-6H3.
What are the key properties of ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate?
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate has a molecular weight of 572.74 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 163359559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).