tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate

C19H29N3O4 — CID 171933166

IUPACtert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C19H29N3O4/c1-12(2)25-16-7-6-13(10-15(16)20)17(23)21-14-8-9-22(11-14)18(24)26-19(3,4)5/h6-7,10,12,14H,8-9,11,20H2,1-5H3,(H,21,23)
InChIKeyUCQZMTBEBCICQB-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 171933166) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID171933166
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C19H29N3O4/c1-12(2)25-16-7-6-13(10-15(16)20)17(23)21-14-8-9-22(11-14)18(24)26-19(3,4)5/h6-7,10,12,14H,8-9,11,20H2,1-5H3,(H,21,23)
InChIKeyUCQZMTBEBCICQB-UHFFFAOYSA-N
XLogP2.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 175091768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 171933166) is tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)Oc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1N.
What is the InChIKey of tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UCQZMTBEBCICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)25-16-7-6-13(10-15(16)20)17(23)21-14-8-9-22(11-14)18(24)26-19(3,4)5/h6-7,10,12,14H,8-9,11,20H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171933166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).