(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid

C20H29NO4 — CID 66726130

IUPAC(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(C)(C)CC[C@@H](C(=O)O)N1CC(COCc2ccccc2)CC1=O
InChIInChI=1S/C20H29NO4/c1-20(2,3)10-9-17(19(23)24)21-12-16(11-18(21)22)14-25-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,24)/t16?,17-/m0/s1
InChIKeyMJOJVOILAAOUCO-DJNXLDHESA-N
MW347.46 g/mol
LogP3.33
Rot. Bonds8

About (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid

(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid (PubChem CID 66726130) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
PubChem CID66726130
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(C)(C)CC[C@@H](C(=O)O)N1CC(COCc2ccccc2)CC1=O
InChIInChI=1S/C20H29NO4/c1-20(2,3)10-9-17(19(23)24)21-12-16(11-18(21)22)14-25-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,24)/t16?,17-/m0/s1
InChIKeyMJOJVOILAAOUCO-DJNXLDHESA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid (CID 66726130) is (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid is CC(C)(C)CC[C@@H](C(=O)O)N1CC(COCc2ccccc2)CC1=O.
What is the InChIKey of (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid?
The InChIKey is MJOJVOILAAOUCO-DJNXLDHESA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)10-9-17(19(23)24)21-12-16(11-18(21)22)14-25-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,24)/t16?,17-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid?
(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 66726130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).