tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate

C12H20N2O4 — CID 91300404

IUPACtert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=C1CCNC1=O)CO
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h6,9,15H,4-5,7H2,1-3H3,(H,13,16)(H,14,17)/t9-/m0/s1
InChIKeyZYOKLJBUPMPIQQ-VIFPVBQESA-N
MW256.30 g/mol
LogP0.32
Rot. Bonds3

About tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate (PubChem CID 91300404) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
PubChem CID91300404
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=C1CCNC1=O)CO
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h6,9,15H,4-5,7H2,1-3H3,(H,13,16)(H,14,17)/t9-/m0/s1
InChIKeyZYOKLJBUPMPIQQ-VIFPVBQESA-N
XLogP0.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3E)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
CID 10945048
tert-butyl N-[(2S)-1-hydroxy-3-(5-oxo-4-azaspiro[2.4]heptan-6-ylidene)propan-2-yl]carbamate
CID 162695424
tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959
tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
CID 71812869
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 130003566
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
CID 58879226
CID 58879226
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 58906699
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate
CID 59038106
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate (CID 91300404) is tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C=C1CCNC1=O)CO.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate?
The InChIKey is ZYOKLJBUPMPIQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h6,9,15H,4-5,7H2,1-3H3,(H,13,16)(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate has a molecular weight of 256.30 g/mol, XLogP of 0.32, 3 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-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate is sourced from PubChem (CID 91300404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).