tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C23H28N2O3 — CID 71270947

IUPACtert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-14-13-17(16-25)15-24-21(26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,24,26)
InChIKeyKBDDBVWEGCHMEG-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71270947) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71270947
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-14-13-17(16-25)15-24-21(26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,24,26)
InChIKeyKBDDBVWEGCHMEG-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 71197020
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 71270947) is tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KBDDBVWEGCHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-14-13-17(16-25)15-24-21(26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71270947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).