tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

C19H31NO6 — CID 11474144

IUPACtert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C19H31NO6/c1-17(2,3)26-16(24)19(14(22)12-8-6-5-7-9-12)18(4,25)13(10-11-21)15(23)20-19/h6,8,12-14,21-22,25H,5,7,9-11H2,1-4H3,(H,20,23)/t12-,13+,14+,18+,19+/m1/s1
InChIKeyHVBQGQHWKYFUGY-DCVCJNGCSA-N
MW369.46 g/mol
LogP0.66
Rot. Bonds5

About tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11474144) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11474144
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Nametert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C19H31NO6/c1-17(2,3)26-16(24)19(14(22)12-8-6-5-7-9-12)18(4,25)13(10-11-21)15(23)20-19/h6,8,12-14,21-22,25H,5,7,9-11H2,1-4H3,(H,20,23)/t12-,13+,14+,18+,19+/m1/s1
InChIKeyHVBQGQHWKYFUGY-DCVCJNGCSA-N
XLogP0.66
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 11474144) is tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCO)[C@]1(C)O.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HVBQGQHWKYFUGY-DCVCJNGCSA-N. The full InChI is InChI=1S/C19H31NO6/c1-17(2,3)26-16(24)19(14(22)12-8-6-5-7-9-12)18(4,25)13(10-11-21)15(23)20-19/h6,8,12-14,21-22,25H,5,7,9-11H2,1-4H3,(H,20,23)/t12-,13+,14+,18+,19+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11474144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).