tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate

C23H28N2O3 — CID 90689560

IUPACtert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=C(NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,10,15-17H2,1-3H3
InChIKeyKELKMVUIRJIZAX-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate

tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate (PubChem CID 90689560) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate
PubChem CID90689560
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=C(NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,10,15-17H2,1-3H3
InChIKeyKELKMVUIRJIZAX-UHFFFAOYSA-N
XLogP5.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
1-Benzyl-1-ethyl-3-phenylmethoxyurea
CID 45874038
benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate
CID 135026865
Benzyl 2-methyl-2-phenylpyrrolidine-1-carboxylate
CID 68627613
tert-butyl (3S,6R)-3,6-diphenyl-3,6-dihydrooxazine-2-carboxylate
CID 135021427
tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate
CID 87272046
tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate
CID 87453026
tert-butyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 15880792
tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate
CID 101387559
Tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate
CID 106639090
benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 134950888
benzyl (2R)-2-phenylpyrrolidine-1-carboxylate
CID 134959755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate (CID 90689560) is tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1=C(NOCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate?
The InChIKey is KELKMVUIRJIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,10,15-17H2,1-3H3.
What are the key properties of tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate?
tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).