tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate

C22H27N5O4 — CID 134375718

IUPACtert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3c(c(-c4ncccn4)c2)NCCO3)C1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-9-5-15(13-27)26-20(28)14-11-16(19-24-6-4-7-25-19)18-17(12-14)30-10-8-23-18/h4,6-7,11-12,15,23H,5,8-10,13H2,1-3H3,(H,26,28)/t15-/m1/s1
InChIKeyLENGYOYLYQYMGW-OAHLLOKOSA-N
MW425.49 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 134375718) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID134375718
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nametert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3c(c(-c4ncccn4)c2)NCCO3)C1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-9-5-15(13-27)26-20(28)14-11-16(19-24-6-4-7-25-19)18-17(12-14)30-10-8-23-18/h4,6-7,11-12,15,23H,5,8-10,13H2,1-3H3,(H,26,28)/t15-/m1/s1
InChIKeyLENGYOYLYQYMGW-OAHLLOKOSA-N
XLogP2.69
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate (CID 134375718) is tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3c(c(-c4ncccn4)c2)NCCO3)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is LENGYOYLYQYMGW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-9-5-15(13-27)26-20(28)14-11-16(19-24-6-4-7-25-19)18-17(12-14)30-10-8-23-18/h4,6-7,11-12,15,23H,5,8-10,13H2,1-3H3,(H,26,28)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134375718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).