butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate

C20H28N4O3 — CID 153410652

IUPACbutyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Nc2ccc(-c3c(C)noc3C)cc2N)C1
InChIInChI=1S/C20H28N4O3/c1-4-5-10-26-20(25)24-9-8-16(12-24)22-18-7-6-15(11-17(18)21)19-13(2)23-27-14(19)3/h6-7,11,16,22H,4-5,8-10,12,21H2,1-3H3
InChIKeyKQKUQYMWRQEQED-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.96
Rot. Bonds6

About butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate

butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 153410652) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
PubChem CID153410652
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Namebutyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Nc2ccc(-c3c(C)noc3C)cc2N)C1
InChIInChI=1S/C20H28N4O3/c1-4-5-10-26-20(25)24-9-8-16(12-24)22-18-7-6-15(11-17(18)21)19-13(2)23-27-14(19)3/h6-7,11,16,22H,4-5,8-10,12,21H2,1-3H3
InChIKeyKQKUQYMWRQEQED-UHFFFAOYSA-N
XLogP3.96
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol;ethane
CID 142331207
1-N-(3,3-difluorocyclopentyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 153291200
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 159628471
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 175251520
3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
CID 154948569
butyl 4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidine-1-carboxylate
CID 175805510
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 153291191
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate (CID 153410652) is butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(Nc2ccc(-c3c(C)noc3C)cc2N)C1.
What is the InChIKey of butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is KQKUQYMWRQEQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-5-10-26-20(25)24-9-8-16(12-24)22-18-7-6-15(11-17(18)21)19-13(2)23-27-14(19)3/h6-7,11,16,22H,4-5,8-10,12,21H2,1-3H3.
What are the key properties of butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate?
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153410652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).