(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid

C13H23NO4 — CID 154575280

IUPAC(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyIJSDVUAEMLGTBI-NXEZZACHSA-N
MW257.33 g/mol
LogP2.35
Rot. Bonds3

About (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 154575280) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID154575280
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyIJSDVUAEMLGTBI-NXEZZACHSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 84815796
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid (CID 154575280) is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is IJSDVUAEMLGTBI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-9-7-14(8-10(9)11(15)16)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 (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154575280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).