tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate

C21H36N2O3 — CID 123347497

IUPACtert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=C[C@@H](C)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C
InChIInChI=1S/C21H36N2O3/c1-10-14(3)17(22-19(25)26-21(7,8)9)18(24)23-15(11-2)12-13-16(23)20(4,5)6/h10-11,14-17H,1-2,12-13H2,3-9H3,(H,22,25)/t14-,15+,16+,17?/m1/s1
InChIKeyLPDQYOKKDSPGOK-WTYVYLTKSA-N
MW364.53 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 123347497) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID123347497
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Nametert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=C[C@@H](C)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C
InChIInChI=1S/C21H36N2O3/c1-10-14(3)17(22-19(25)26-21(7,8)9)18(24)23-15(11-2)12-13-16(23)20(4,5)6/h10-11,14-17H,1-2,12-13H2,3-9H3,(H,22,25)/t14-,15+,16+,17?/m1/s1
InChIKeyLPDQYOKKDSPGOK-WTYVYLTKSA-N
XLogP4.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10619999
(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 101077343
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10777488
(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 176805842
tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10787008
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate (CID 123347497) is tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate is C=C[C@@H](C)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(C)(C)C)CC[C@@H]1C=C.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is LPDQYOKKDSPGOK-WTYVYLTKSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-10-14(3)17(22-19(25)26-21(7,8)9)18(24)23-15(11-2)12-13-16(23)20(4,5)6/h10-11,14-17H,1-2,12-13H2,3-9H3,(H,22,25)/t14-,15+,16+,17?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 364.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 123347497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).