(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid

C8H9NO5 — CID 175871143

IUPAC(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)O)N(C(=O)OC)C1=O
InChIInChI=1S/C8H9NO5/c1-4-3-5(7(11)12)9(6(4)10)8(13)14-2/h5H,1,3H2,2H3,(H,11,12)/t5-/m0/s1
InChIKeyLNKGZUZODPPFOY-YFKPBYRVSA-N
MW199.16 g/mol
LogP-0.01
Rot. Bonds1

About (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 175871143) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid
PubChem CID175871143
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)O)N(C(=O)OC)C1=O
InChIInChI=1S/C8H9NO5/c1-4-3-5(7(11)12)9(6(4)10)8(13)14-2/h5H,1,3H2,2H3,(H,11,12)/t5-/m0/s1
InChIKeyLNKGZUZODPPFOY-YFKPBYRVSA-N
XLogP-0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
(2S)-4-[(1-aminocyclopropyl)methyl]-1-methoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 175871102
2-ethenyl-1-methoxycarbonyl-4-methylidenepiperidine-2,6-dicarboxylic acid
CID 15713243
methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate
CID 102260066
methyl 2,3-dioxoaziridine-1-carboxylate
CID 151266913
methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12074117
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
methyl (2R)-2-ethyl-4-oxopiperidine-1-carboxylate
CID 131585229
methyl 2-ethyl-4-oxopiperidine-1-carboxylate
CID 86049669
methyl 3-oxo-2-phenylazetidine-1-carboxylate
CID 15110746
2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22067624
2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 66620869

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid (CID 175871143) is (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid is C=C1C[C@@H](C(=O)O)N(C(=O)OC)C1=O.
What is the InChIKey of (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is LNKGZUZODPPFOY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO5/c1-4-3-5(7(11)12)9(6(4)10)8(13)14-2/h5H,1,3H2,2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxycarbonyl-4-methylidene-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175871143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).