2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid

C18H24N2O5 — CID 134383704

IUPAC2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCC(OC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)N1
InChIInChI=1S/C18H24N2O5/c1-18(17(22)23)8-7-15(20-18)25-16(21)14-9-13(10-19-14)24-11-12-5-3-2-4-6-12/h2-6,13-15,19-20H,7-11H2,1H3,(H,22,23)/t13-,14+,15?,18?/m1/s1
InChIKeyWNWXDQRUSKCYTI-CZSZNVFWSA-N
MW348.40 g/mol
LogP1.03
Rot. Bonds6

About 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid

2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 134383704) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
PubChem CID134383704
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCC(OC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)N1
InChIInChI=1S/C18H24N2O5/c1-18(17(22)23)8-7-15(20-18)25-16(21)14-9-13(10-19-14)24-11-12-5-3-2-4-6-12/h2-6,13-15,19-20H,7-11H2,1H3,(H,22,23)/t13-,14+,15?,18?/m1/s1
InChIKeyWNWXDQRUSKCYTI-CZSZNVFWSA-N
XLogP1.03
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid (CID 134383704) is 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCC(OC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)N1.
What is the InChIKey of 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is WNWXDQRUSKCYTI-CZSZNVFWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(17(22)23)8-7-15(20-18)25-16(21)14-9-13(10-19-14)24-11-12-5-3-2-4-6-12/h2-6,13-15,19-20H,7-11H2,1H3,(H,22,23)/t13-,14+,15?,18?/m1/s1.
What are the key properties of 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134383704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).