tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C18H31NO5 — CID 90444056

IUPACtert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO5/c1-11(20)14-8-12(21)10-19(14)16(23)13(17(2,3)4)9-15(22)24-18(5,6)7/h12-14,21H,8-10H2,1-7H3/t12-,13+,14-/m0/s1
InChIKeyZRLAMIWKZJURNF-MJBXVCDLSA-N
MW341.45 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 90444056) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID90444056
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO5/c1-11(20)14-8-12(21)10-19(14)16(23)13(17(2,3)4)9-15(22)24-18(5,6)7/h12-14,21H,8-10H2,1-7H3/t12-,13+,14-/m0/s1
InChIKeyZRLAMIWKZJURNF-MJBXVCDLSA-N
XLogP1.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158840802
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 85472750
1-(2-acetyl-4-hydroxypyrrolidin-1-yl)-2-aminopropan-1-one
CID 166119362
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 159300177
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 130286037
CID 23435303
CID 23435303

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 90444056) is tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is CC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is ZRLAMIWKZJURNF-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H31NO5/c1-11(20)14-8-12(21)10-19(14)16(23)13(17(2,3)4)9-15(22)24-18(5,6)7/h12-14,21H,8-10H2,1-7H3/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 341.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,4S)-2-acetyl-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 90444056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).