tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate

C19H29N3O3 — CID 162384003

IUPACtert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc(N)cc2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-4-6-14-12-17(23)22(13-14)16-9-7-15(20)8-10-16/h7-10,14H,4-6,11-13,20H2,1-3H3,(H,21,24)
InChIKeyLMIIQBZHVKOUQK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate

tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate (PubChem CID 162384003) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
PubChem CID162384003
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc(N)cc2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-4-6-14-12-17(23)22(13-14)16-9-7-15(20)8-10-16/h7-10,14H,4-6,11-13,20H2,1-3H3,(H,21,24)
InChIKeyLMIIQBZHVKOUQK-UHFFFAOYSA-N
XLogP3.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate 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

tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384002
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate (CID 162384003) is tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The InChIKey is LMIIQBZHVKOUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-4-6-14-12-17(23)22(13-14)16-9-7-15(20)8-10-16/h7-10,14H,4-6,11-13,20H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate is sourced from PubChem (CID 162384003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).