(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid

C20H26N2O6 — CID 135323323

IUPAC(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@]1(COCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C20H26N2O6/c1-14(2)16-11-28-19(26)22(16)17(23)20(8-9-21(12-20)18(24)25)13-27-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyPFUHVLZOVUFVHN-UZLBHIALSA-N
MW390.44 g/mol
LogP2.58
Rot. Bonds6

About (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid

(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 135323323) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID135323323
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@]1(COCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C20H26N2O6/c1-14(2)16-11-28-19(26)22(16)17(23)20(8-9-21(12-20)18(24)25)13-27-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyPFUHVLZOVUFVHN-UZLBHIALSA-N
XLogP2.58
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid (CID 135323323) is (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid is CC(C)[C@H]1COC(=O)N1C(=O)[C@@]1(COCc2ccccc2)CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PFUHVLZOVUFVHN-UZLBHIALSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-14(2)16-11-28-19(26)22(16)17(23)20(8-9-21(12-20)18(24)25)13-27-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,24,25)/t16-,20+/m1/s1.
What are the key properties of (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid?
(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135323323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).