methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate

C17H17NO5 — CID 7082520

IUPACmethyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
SMILESCOC(=O)C1=C2C(=O)OC[C@H](Cc3ccccc3)N2C(=O)CC1
InChIInChI=1S/C17H17NO5/c1-22-16(20)13-7-8-14(19)18-12(10-23-17(21)15(13)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyIERMRPABPGLIJL-LBPRGKRZSA-N
MW315.32 g/mol
LogP1.20
Rot. Bonds3

About methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate

methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate (PubChem CID 7082520) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
PubChem CID7082520
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
SMILESCOC(=O)C1=C2C(=O)OC[C@H](Cc3ccccc3)N2C(=O)CC1
InChIInChI=1S/C17H17NO5/c1-22-16(20)13-7-8-14(19)18-12(10-23-17(21)15(13)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyIERMRPABPGLIJL-LBPRGKRZSA-N
XLogP1.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate with MolForge

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Related Compounds

methyl 2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1H-indole-6-carboxylate
CID 102038664
(4-benzyl-2-oxo-1,3-oxazolidin-3-yl) propanoate
CID 175019030
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 135006357
(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
CID 10243489
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
CID 82372064
(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 10774601
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate?
The IUPAC name of methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate (CID 7082520) is methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate.
What is the SMILES notation for methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate?
The canonical SMILES for methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate is COC(=O)C1=C2C(=O)OC[C@H](Cc3ccccc3)N2C(=O)CC1.
What is the InChIKey of methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate?
The InChIKey is IERMRPABPGLIJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16(20)13-7-8-14(19)18-12(10-23-17(21)15(13)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate?
methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-benzyl-1,6-dioxo-3,4,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-9-carboxylate is sourced from PubChem (CID 7082520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).