tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C14H23N3O5 — CID 143329849

IUPACtert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C[C@]1(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O5/c1-5-14(21)6-9(11(15)19)17(8-14)10(18)7-16-12(20)22-13(2,3)4/h5,9,21H,1,6-8H2,2-4H3,(H2,15,19)(H,16,20)/t9-,14-/m0/s1
InChIKeyVBWBKOCILKDKQO-XPTSAGLGSA-N
MW313.35 g/mol
LogP-0.49
Rot. Bonds4

About tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143329849) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143329849
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C[C@]1(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O5/c1-5-14(21)6-9(11(15)19)17(8-14)10(18)7-16-12(20)22-13(2,3)4/h5,9,21H,1,6-8H2,2-4H3,(H2,15,19)(H,16,20)/t9-,14-/m0/s1
InChIKeyVBWBKOCILKDKQO-XPTSAGLGSA-N
XLogP-0.49
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70322481
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123250101
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 171445931
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 53345993
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143329849) is tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is C=C[C@]1(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VBWBKOCILKDKQO-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-5-14(21)6-9(11(15)19)17(8-14)10(18)7-16-12(20)22-13(2,3)4/h5,9,21H,1,6-8H2,2-4H3,(H2,15,19)(H,16,20)/t9-,14-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 313.35 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143329849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).