4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid

C16H25NO7 — CID 5287395

IUPAC4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyBNTHPZCETDJNFY-MNOVXSKESA-N
MW343.38 g/mol
LogP1.96
Rot. Bonds6

About 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid

4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid (PubChem CID 5287395) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
PubChem CID5287395
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyBNTHPZCETDJNFY-MNOVXSKESA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid with MolForge

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Related Compounds

(2S,4S)-Boc-4-cyclohexyl-pyrrolidine-2-carboxylic acid
CID 2756008
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-propylpyrrolidine-2-carboxylic
CID 10868945
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-pentylpyrrolidine-2-carboxylic
CID 68522645
ditert-butyl (2S,4R)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15347045
(2s,4r)-1-N-(t-butoxycarbonyl)-4-(3-methoxypropyl)pyrrolidine-2-carboxylic
CID 132426811
1-O-tert-butyl 2-O-methyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(2R)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
CID 134866226
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
CID 134866227
1-O-tert-butyl 2-O-methyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
CID 134866230
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
CID 134866231
ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate
CID 10980348
ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11001500

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid (CID 5287395) is 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid is CCOC(=O)[C@@H]1C[C@@H](CCCC(=O)O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
The InChIKey is BNTHPZCETDJNFY-MNOVXSKESA-N. The full InChI is InChI=1S/C16H25NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid?
4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 5287395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).