(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H23NO6 — CID 134841977

IUPAC(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O)ccc1O
InChIInChI=1S/C18H23NO6/c1-5-11-10-12(6-7-13(11)20)24-14-8-9-19(15(14)16(21)22)17(23)25-18(2,3)4/h5-7,10,14-15,20H,1,8-9H2,2-4H3,(H,21,22)/t14-,15-/m0/s1
InChIKeySQQRTCCNJPVWQM-GJZGRUSLSA-N
MW349.38 g/mol
LogP2.88
Rot. Bonds4

About (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 134841977) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID134841977
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O)ccc1O
InChIInChI=1S/C18H23NO6/c1-5-11-10-12(6-7-13(11)20)24-14-8-9-19(15(14)16(21)22)17(23)25-18(2,3)4/h5-7,10,14-15,20H,1,8-9H2,2-4H3,(H,21,22)/t14-,15-/m0/s1
InChIKeySQQRTCCNJPVWQM-GJZGRUSLSA-N
XLogP2.88
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 134841977) is (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O)ccc1O.
What is the InChIKey of (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SQQRTCCNJPVWQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-5-11-10-12(6-7-13(11)20)24-14-8-9-19(15(14)16(21)22)17(23)25-18(2,3)4/h5-7,10,14-15,20H,1,8-9H2,2-4H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).