1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid

C12H18N2O6 — CID 66620290

IUPAC1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC(=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O6/c1-6(2)9(13-12(19)20-3)10(16)14-5-7(15)4-8(14)11(17)18/h6,8-9H,4-5H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyMADJQTUCXJSSOE-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.38
Rot. Bonds4

About 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid

1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 66620290) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID66620290
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC(=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O6/c1-6(2)9(13-12(19)20-3)10(16)14-5-7(15)4-8(14)11(17)18/h6,8-9H,4-5H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyMADJQTUCXJSSOE-UHFFFAOYSA-N
XLogP-0.38
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
CID 23435303
CID 23435303
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
methyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidine-4-carboxylate
CID 66620828
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87271025
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride
CID 159708585
methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 123787347
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid (CID 66620290) is 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid is COC(=O)NC(C(=O)N1CC(=O)CC1C(=O)O)C(C)C.
What is the InChIKey of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is MADJQTUCXJSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-6(2)9(13-12(19)20-3)10(16)14-5-7(15)4-8(14)11(17)18/h6,8-9H,4-5H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid?
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66620290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).