2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H23NO5 — CID 85393903

IUPAC2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CCCO)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-4-6-13(14,10(16)17)7-5-9-15/h15H,4-9H2,1-3H3,(H,16,17)
InChIKeyVSIMDPWYVYJAAV-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.61
Rot. Bonds4

About 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 85393903) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID85393903
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CCCO)C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-4-6-13(14,10(16)17)7-5-9-15/h15H,4-9H2,1-3H3,(H,16,17)
InChIKeyVSIMDPWYVYJAAV-UHFFFAOYSA-N
XLogP1.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 11206950
(R)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 41097301
1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-(hydroxymethyl)-1,2-pyrrolidinedicarboxylate
CID 69675038
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 4198035
(2R)-1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 11299565
1,2-Pyrrolidinedicarboxylic acid, 4-(hydroxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 53740272
1-[(Tert-butoxy)carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 71302101
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
1-(tert-butoxycarbonyl)-2-isopropyl-D-proline
CID 162342608
N-boc-5-hydroxy-l-proline
CID 10751976
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-propylpyrrolidine-2-carboxylic
CID 10868945

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 85393903) is 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(CCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VSIMDPWYVYJAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(18)14-8-4-6-13(14,10(16)17)7-5-9-15/h15H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 85393903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).