methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate

C7H11NO4 — CID 131845401

IUPACmethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC1=N[C@H](C(=O)OC)CO1
InChIInChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyLZRZATLMMSHSSR-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.05
Rot. Bonds2

About methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 131845401) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID131845401
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC1=N[C@H](C(=O)OC)CO1
InChIInChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyLZRZATLMMSHSSR-YFKPBYRVSA-N
XLogP-0.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 167525562
(4R)-2-ethoxy-4-ethyl-4,5-dihydro-1,3-oxazole
CID 131845397
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 538229
methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 105442031
2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid
CID 11299732
methyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 22184737
methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 74179993
methyl (4R)-2-(4-fluoro-3-propylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11140021
methyl 2-piperidin-3-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 105465885
methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 99110277
methyl 2-(2-chloro-6-methyl-4-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 88958837
N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate
CID 20505617

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 131845401) is methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC1=N[C@H](C(=O)OC)CO1.
What is the InChIKey of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LZRZATLMMSHSSR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 173.17 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 131845401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).