methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H26N2O4 — CID 95247536

IUPACmethyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(=O)N(C(C)C)C(C)C)c2ccccc2O1
InChIInChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)11-19-10-16(18(22)23-5)24-15-9-7-6-8-14(15)19/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyJRFUTSLNKMEBLB-INIZCTEOSA-N
MW334.42 g/mol
LogP2.07
Rot. Bonds5

About methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 95247536) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID95247536
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(=O)N(C(C)C)C(C)C)c2ccccc2O1
InChIInChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)11-19-10-16(18(22)23-5)24-15-9-7-6-8-14(15)19/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyJRFUTSLNKMEBLB-INIZCTEOSA-N
XLogP2.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
methyl 4-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 56785921
(2R)-4-[2-(diethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8850747
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
(2S)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25387543
methyl (2S)-4-[(2R)-2-(4-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643421
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050759
methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 42889980

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 95247536) is methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(CC(=O)N(C(C)C)C(C)C)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is JRFUTSLNKMEBLB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)20(13(3)4)17(21)11-19-10-16(18(22)23-5)24-15-9-7-6-8-14(15)19/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 95247536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).