2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid

C22H31NO7 — CID 69014835

IUPAC2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
SMILESO=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(COCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H31NO7/c24-19(21(25)26)20(22(27)28)30-23-12-4-7-18(23)17-10-8-16(9-11-17)14-29-13-15-5-2-1-3-6-15/h1-3,5-6,16-20,24H,4,7-14H2,(H,25,26)(H,27,28)/t16?,17?,18-,19?,20?/m1/s1
InChIKeyPEQAOMUEGWUSKA-YFHPXGLKSA-N
MW421.49 g/mol
LogP2.30
Rot. Bonds10

About 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid

2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid (PubChem CID 69014835) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
PubChem CID69014835
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
SMILESO=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(COCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H31NO7/c24-19(21(25)26)20(22(27)28)30-23-12-4-7-18(23)17-10-8-16(9-11-17)14-29-13-15-5-2-1-3-6-15/h1-3,5-6,16-20,24H,4,7-14H2,(H,25,26)(H,27,28)/t16?,17?,18-,19?,20?/m1/s1
InChIKeyPEQAOMUEGWUSKA-YFHPXGLKSA-N
XLogP2.30
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The IUPAC name of 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid (CID 69014835) is 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The canonical SMILES for 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid is O=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(COCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The InChIKey is PEQAOMUEGWUSKA-YFHPXGLKSA-N. The full InChI is InChI=1S/C22H31NO7/c24-19(21(25)26)20(22(27)28)30-23-12-4-7-18(23)17-10-8-16(9-11-17)14-29-13-15-5-2-1-3-6-15/h1-3,5-6,16-20,24H,4,7-14H2,(H,25,26)(H,27,28)/t16?,17?,18-,19?,20?/m1/s1.
What are the key properties of 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid has a molecular weight of 421.49 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid is sourced from PubChem (CID 69014835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).