tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C12H22N2O4 — CID 143329845

IUPACtert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-8-5-9(15)7-14(8)10(16)6-13-11(17)18-12(2,3)4/h8-9,15H,5-7H2,1-4H3,(H,13,17)/t8-,9+/m1/s1
InChIKeyNNTQRKSTUVICQN-BDAKNGLRSA-N
MW258.32 g/mol
LogP0.49
Rot. Bonds2

About tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143329845) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143329845
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-8-5-9(15)7-14(8)10(16)6-13-11(17)18-12(2,3)4/h8-9,15H,5-7H2,1-4H3,(H,13,17)/t8-,9+/m1/s1
InChIKeyNNTQRKSTUVICQN-BDAKNGLRSA-N
XLogP0.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(2S,4S)-2-[(cyclopropylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329876
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
methyl (2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-2-carboxylate
CID 178014024
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143329845) is tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is C[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is NNTQRKSTUVICQN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-5-9(15)7-14(8)10(16)6-13-11(17)18-12(2,3)4/h8-9,15H,5-7H2,1-4H3,(H,13,17)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143329845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).