(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C17H21NO5 — CID 94032967

IUPAC(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(OC[C@@H]3CCCO3)cc2)C1
InChIInChI=1S/C17H21NO5/c19-16-8-13(17(20)21)10-18(16)9-12-3-5-14(6-4-12)23-11-15-2-1-7-22-15/h3-6,13,15H,1-2,7-11H2,(H,20,21)/t13-,15+/m1/s1
InChIKeyLCXGIEJJXNOLKC-HIFRSBDPSA-N
MW319.36 g/mol
LogP1.68
Rot. Bonds6

About (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 94032967) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID94032967
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(OC[C@@H]3CCCO3)cc2)C1
InChIInChI=1S/C17H21NO5/c19-16-8-13(17(20)21)10-18(16)9-12-3-5-14(6-4-12)23-11-15-2-1-7-22-15/h3-6,13,15H,1-2,7-11H2,(H,20,21)/t13-,15+/m1/s1
InChIKeyLCXGIEJJXNOLKC-HIFRSBDPSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

5-oxo-1-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54792469
1-benzyl-5-oxo-N-[3-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46802994
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3S)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 34747212
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076597

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 94032967) is (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2ccc(OC[C@@H]3CCCO3)cc2)C1.
What is the InChIKey of (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LCXGIEJJXNOLKC-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16-8-13(17(20)21)10-18(16)9-12-3-5-14(6-4-12)23-11-15-2-1-7-22-15/h3-6,13,15H,1-2,7-11H2,(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94032967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).