methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

C16H17ClN2O4 — CID 99706083

IUPACmethyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O4/c1-22-16(21)15-6-12(20)8-19(15)9-13-7-14(18-23-13)10-2-4-11(17)5-3-10/h2-5,7,12,15,20H,6,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyAWYOKCDKYRIKIL-WFASDCNBSA-N
MW336.78 g/mol
LogP2.10
Rot. Bonds4

About methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 99706083) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID99706083
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namemethyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O4/c1-22-16(21)15-6-12(20)8-19(15)9-13-7-14(18-23-13)10-2-4-11(17)5-3-10/h2-5,7,12,15,20H,6,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyAWYOKCDKYRIKIL-WFASDCNBSA-N
XLogP2.10
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 99706083) is methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cc1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is AWYOKCDKYRIKIL-WFASDCNBSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-22-16(21)15-6-12(20)8-19(15)9-13-7-14(18-23-13)10-2-4-11(17)5-3-10/h2-5,7,12,15,20H,6,8-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 99706083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).