tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate

C12H22N2O4 — CID 59038106

IUPACtert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate
SMILES[2H]N1CC[C@@H](C[C@@H](CO)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9-/m0/s1/i/hD
InChIKeyIASISKBRBNTMFU-MVFRVHBGSA-N
MW259.32 g/mol
LogP0.40
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 59038106) has the molecular formula C12H22N2O4 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID59038106
Molecular FormulaC12H22N2O4
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate
SMILES[2H]N1CC[C@@H](C[C@@H](CO)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9-/m0/s1/i/hD
InChIKeyIASISKBRBNTMFU-MVFRVHBGSA-N
XLogP0.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 90952546
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl (4S)-4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,2-dimethyl-5-oxopyrrolidine-1-carboxylate
CID 175424353
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(E,2R)-1-hydroxyhex-4-en-2-yl]carbamate
CID 97300100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate (CID 59038106) is tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate is [2H]N1CC[C@@H](C[C@@H](CO)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is IASISKBRBNTMFU-MVFRVHBGSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9-/m0/s1/i/hD.
What are the key properties of tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 259.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 59038106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).