methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate

C20H35N3O7 — CID 123964071

IUPACmethyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate
SMILESCCCOC(=O)NC(C(=O)N1CC(OC(=O)N(C)CC)CC1C(=O)OC)C(C)(C)C
InChIInChI=1S/C20H35N3O7/c1-8-10-29-18(26)21-15(20(3,4)5)16(24)23-12-13(11-14(23)17(25)28-7)30-19(27)22(6)9-2/h13-15H,8-12H2,1-7H3,(H,21,26)
InChIKeyZTUTVFKBJGXWJQ-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.77
Rot. Bonds7

About methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate

methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate (PubChem CID 123964071) has the molecular formula C20H35N3O7 and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate
PubChem CID123964071
Molecular FormulaC20H35N3O7
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Namemethyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate
SMILESCCCOC(=O)NC(C(=O)N1CC(OC(=O)N(C)CC)CC1C(=O)OC)C(C)(C)C
InChIInChI=1S/C20H35N3O7/c1-8-10-29-18(26)21-15(20(3,4)5)16(24)23-12-13(11-14(23)17(25)28-7)30-19(27)22(6)9-2/h13-15H,8-12H2,1-7H3,(H,21,26)
InChIKeyZTUTVFKBJGXWJQ-UHFFFAOYSA-N
XLogP1.77
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 45379617
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 23595459
methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate
CID 59907088
4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 88969432

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate (CID 123964071) is methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate is CCCOC(=O)NC(C(=O)N1CC(OC(=O)N(C)CC)CC1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate?
The InChIKey is ZTUTVFKBJGXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O7/c1-8-10-29-18(26)21-15(20(3,4)5)16(24)23-12-13(11-14(23)17(25)28-7)30-19(27)22(6)9-2/h13-15H,8-12H2,1-7H3,(H,21,26).
What are the key properties of methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate?
methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 123964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).