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

C10H17NO5 — CID 44607706

IUPAC(3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](O)C1
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-4-6(8(13)14)7(12)5-11/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZJPHKRGPEONGMA-BQBZGAKWSA-N
MW231.25 g/mol
LogP0.30
Rot. Bonds1

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

(3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 44607706) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID44607706
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](O)C1
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-4-6(8(13)14)7(12)5-11/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZJPHKRGPEONGMA-BQBZGAKWSA-N
XLogP0.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-((Tert-butoxy)carbonyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 57685743
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 59569555
Ethyl trans-1-boc-4-hydroxypyrrolidine-3-carboxylate
CID 72208122
N-Boc-3-(pyrrolidin-3-ylmethoxy)propanoic acid
CID 84061688
(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
CID 16667689
(3R,4R)-tert-butyl 3-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11252928
(2S)-2-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 11265769
tert-Butyl 3-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 23125669
(3R,4R)-4-hydroxy-1,1-dimethyl-3-pyrrolidin-1-iumcarboxylic acid
CID 6708690

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 44607706) is (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZJPHKRGPEONGMA-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-4-6(8(13)14)7(12)5-11/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44607706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).