(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid

C12H19NO5 — CID 69100739

IUPAC(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(C)(C)C)C[C@H](C)C(=O)N1C(=O)O
InChIInChI=1S/C12H19NO5/c1-7-6-12(9(15)18-5,11(2,3)4)13(8(7)14)10(16)17/h7H,6H2,1-5H3,(H,16,17)/t7-,12+/m0/s1
InChIKeyASNPMFOIHQPGRL-JVXZTZIISA-N
MW257.29 g/mol
LogP1.49
Rot. Bonds1

About (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid (PubChem CID 69100739) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid
PubChem CID69100739
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(C)(C)C)C[C@H](C)C(=O)N1C(=O)O
InChIInChI=1S/C12H19NO5/c1-7-6-12(9(15)18-5,11(2,3)4)13(8(7)14)10(16)17/h7H,6H2,1-5H3,(H,16,17)/t7-,12+/m0/s1
InChIKeyASNPMFOIHQPGRL-JVXZTZIISA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid (CID 69100739) is (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid is COC(=O)[C@@]1(C(C)(C)C)C[C@H](C)C(=O)N1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid?
The InChIKey is ASNPMFOIHQPGRL-JVXZTZIISA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-6-12(9(15)18-5,11(2,3)4)13(8(7)14)10(16)17/h7H,6H2,1-5H3,(H,16,17)/t7-,12+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-methoxycarbonyl-4-methyl-5-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69100739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).