(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid

C11H17NO5 — CID 166769770

IUPAC(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-4-7-17-10(16)12-8(13)5-6-11(12,2)9(14)15/h3-7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyLYZMMEMHDILNCO-NSHDSACASA-N
MW243.26 g/mol
LogP1.39
Rot. Bonds4

About (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 166769770) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID166769770
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-4-7-17-10(16)12-8(13)5-6-11(12,2)9(14)15/h3-7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyLYZMMEMHDILNCO-NSHDSACASA-N
XLogP1.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 166769769
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
butyl aziridine-1-carboxylate
CID 12641
1-butoxycarbonyl-4-(2-methoxyethoxy)piperidine-4-carboxylic acid
CID 67036881
butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
acetic acid;dibutyl oxalate
CID 175057200
1-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 90241854
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 166769770) is (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid is CCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is LYZMMEMHDILNCO-NSHDSACASA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-4-7-17-10(16)12-8(13)5-6-11(12,2)9(14)15/h3-7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166769770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).