tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate

C25H37N3O4 — CID 139692986

IUPACtert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)OC(C)(C)C)N(C(=O)CN)C2c2ccccc2)C1
InChIInChI=1S/C25H37N3O4/c1-24(2,3)32-23(31)19-14-18(22(30)27-13-9-12-25(4,5)16-27)21(28(19)20(29)15-26)17-10-7-6-8-11-17/h6-8,10-11,18-19,21H,9,12-16,26H2,1-5H3
InChIKeyMEFUXTZEMHPYEU-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate

tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 139692986) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID139692986
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)OC(C)(C)C)N(C(=O)CN)C2c2ccccc2)C1
InChIInChI=1S/C25H37N3O4/c1-24(2,3)32-23(31)19-14-18(22(30)27-13-9-12-25(4,5)16-27)21(28(19)20(29)15-26)17-10-7-6-8-11-17/h6-8,10-11,18-19,21H,9,12-16,26H2,1-5H3
InChIKeyMEFUXTZEMHPYEU-UHFFFAOYSA-N
XLogP2.89
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 139692986) is tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate is CC1(C)CCCN(C(=O)C2CC(C(=O)OC(C)(C)C)N(C(=O)CN)C2c2ccccc2)C1.
What is the InChIKey of tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is MEFUXTZEMHPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-24(2,3)32-23(31)19-14-18(22(30)27-13-9-12-25(4,5)16-27)21(28(19)20(29)15-26)17-10-7-6-8-11-17/h6-8,10-11,18-19,21H,9,12-16,26H2,1-5H3.
What are the key properties of tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).