tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate

C18H34N2O6 — CID 164562110

IUPACtert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate
SMILESCCC(O)C1CCN(C(=O)OC(C)(C)C)C1=O.CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4.C6H13NO2/c1-5-9(14)8-6-7-13(10(8)15)11(16)17-12(2,3)4;1-6(2,3)9-5(8)7-4/h8-9,14H,5-7H2,1-4H3;1-4H3,(H,7,8)
InChIKeyUGWYJSTVPJJHOG-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate

tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate (PubChem CID 164562110) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate
PubChem CID164562110
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Nametert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate
SMILESCCC(O)C1CCN(C(=O)OC(C)(C)C)C1=O.CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4.C6H13NO2/c1-5-9(14)8-6-7-13(10(8)15)11(16)17-12(2,3)4;1-6(2,3)9-5(8)7-4/h8-9,14H,5-7H2,1-4H3;1-4H3,(H,7,8)
InChIKeyUGWYJSTVPJJHOG-UHFFFAOYSA-N
XLogP2.68
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl (4R)-4-[(S)-hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 167435608
tert-butyl N-methylcarbamate;ethane
CID 142957488
butyl (4R)-4-[(S)-hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175841934
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate
CID 73056648
tert-butyl 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carboxylate
CID 59868425
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate?
The IUPAC name of tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate (CID 164562110) is tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate.
What is the SMILES notation for tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate?
The canonical SMILES for tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate is CCC(O)C1CCN(C(=O)OC(C)(C)C)C1=O.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate?
The InChIKey is UGWYJSTVPJJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C6H13NO2/c1-5-9(14)8-6-7-13(10(8)15)11(16)17-12(2,3)4;1-6(2,3)9-5(8)7-4/h8-9,14H,5-7H2,1-4H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate?
tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate has a molecular weight of 374.48 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate is sourced from PubChem (CID 164562110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).