(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid

C13H23NO4 — CID 10868945

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)16)14(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyDVAGYJXRMUWACQ-ZJUUUORDSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds3

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid (PubChem CID 10868945) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid
PubChem CID10868945
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)16)14(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyDVAGYJXRMUWACQ-ZJUUUORDSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
(3R)-N-Boc-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 69804458
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 11206950
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 11426084
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 18396216
(R)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 41097301
5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 5-(1,1-dimethylethyl) ester
CID 66620594
(1R,3S,5R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 11020613
(1S,3S,5S)-2-((tert-butoxy)carbonyl)-2-azabicyclo(3.1.0)hexane-3-carboxylic acid
CID 11138865
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid (CID 10868945) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid is CCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid?
The InChIKey is DVAGYJXRMUWACQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-9-7-10(11(15)16)14(8-9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10868945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).