4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate

C19H34N2O4 — CID 66971223

IUPAC4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](NC2CCC(C)(C)CC2)(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C19H34N2O4/c1-17(2,3)25-16(23)19(11-14(20-12-19)15(22)24-6)21-13-7-9-18(4,5)10-8-13/h13-14,20-21H,7-12H2,1-6H3/t14-,19-/m0/s1
InChIKeyVRCIZCCEFCWJQA-LIRRHRJNSA-N
MW354.49 g/mol
LogP2.16
Rot. Bonds4

About 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate (PubChem CID 66971223) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate
PubChem CID66971223
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](NC2CCC(C)(C)CC2)(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C19H34N2O4/c1-17(2,3)25-16(23)19(11-14(20-12-19)15(22)24-6)21-13-7-9-18(4,5)10-8-13/h13-14,20-21H,7-12H2,1-6H3/t14-,19-/m0/s1
InChIKeyVRCIZCCEFCWJQA-LIRRHRJNSA-N
XLogP2.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate (CID 66971223) is 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@@](NC2CCC(C)(C)CC2)(C(=O)OC(C)(C)C)CN1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate?
The InChIKey is VRCIZCCEFCWJQA-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-17(2,3)25-16(23)19(11-14(20-12-19)15(22)24-6)21-13-7-9-18(4,5)10-8-13/h13-14,20-21H,7-12H2,1-6H3/t14-,19-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate has a molecular weight of 354.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 66971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).