tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

C21H28N4O6 — CID 166341629

IUPACtert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC)ccc2c1=O
InChIInChI=1S/C21H28N4O6/c1-6-25-18(27)13-8-7-12(9-14(13)23-19(25)28)17(26)22-15-10-24(11-16(15)30-5)20(29)31-21(2,3)4/h7-9,15-16H,6,10-11H2,1-5H3,(H,22,26)(H,23,28)/t15-,16+/m1/s1
InChIKeyVUVPDFLHDVZQHE-CVEARBPZSA-N
MW432.48 g/mol
LogP1.07
Rot. Bonds4

About tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 166341629) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID166341629
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nametert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC)ccc2c1=O
InChIInChI=1S/C21H28N4O6/c1-6-25-18(27)13-8-7-12(9-14(13)23-19(25)28)17(26)22-15-10-24(11-16(15)30-5)20(29)31-21(2,3)4/h7-9,15-16H,6,10-11H2,1-5H3,(H,22,26)(H,23,28)/t15-,16+/m1/s1
InChIKeyVUVPDFLHDVZQHE-CVEARBPZSA-N
XLogP1.07
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-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

tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate
CID 167871842
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpropyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 52513606
3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166367509
N-(1,1-diphenylethyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 56522577
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 166341629) is tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is CCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC)ccc2c1=O.
What is the InChIKey of tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is VUVPDFLHDVZQHE-CVEARBPZSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-6-25-18(27)13-8-7-12(9-14(13)23-19(25)28)17(26)22-15-10-24(11-16(15)30-5)20(29)31-21(2,3)4/h7-9,15-16H,6,10-11H2,1-5H3,(H,22,26)(H,23,28)/t15-,16+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166341629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).