methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C12H21N3O5 — CID 115971232

IUPACmethyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C12H21N3O5/c1-6(2)9(14-12(13)19)10(17)15-5-7(16)4-8(15)11(18)20-3/h6-9,16H,4-5H2,1-3H3,(H3,13,14,19)
InChIKeyDBCBNVFPVVURIA-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.19
Rot. Bonds4

About methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971232) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971232
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C12H21N3O5/c1-6(2)9(14-12(13)19)10(17)15-5-7(16)4-8(15)11(18)20-3/h6-9,16H,4-5H2,1-3H3,(H3,13,14,19)
InChIKeyDBCBNVFPVVURIA-UHFFFAOYSA-N
XLogP-1.19
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
methyl (2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 158218697
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
methyl 4-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylate
CID 113422292
2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 163576880
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
CID 23435303
CID 23435303

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 115971232) is methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)C(NC(N)=O)C(C)C.
What is the InChIKey of methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DBCBNVFPVVURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-6(2)9(14-12(13)19)10(17)15-5-7(16)4-8(15)11(18)20-3/h6-9,16H,4-5H2,1-3H3,(H3,13,14,19).
What are the key properties of methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).