tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C18H28N4O5 — CID 123250101

IUPACtert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CC1CC1(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C18H28N4O5/c1-5-11-9-18(11,15(19)25)21-14(24)12-7-6-8-22(12)13(23)10-20-16(26)27-17(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H2,19,25)(H,20,26)(H,21,24)
InChIKeyFWORDMACFQYUCJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.05
Rot. Bonds6

About tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123250101) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID123250101
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CC1CC1(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C18H28N4O5/c1-5-11-9-18(11,15(19)25)21-14(24)12-7-6-8-22(12)13(23)10-20-16(26)27-17(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H2,19,25)(H,20,26)(H,21,24)
InChIKeyFWORDMACFQYUCJ-UHFFFAOYSA-N
XLogP0.05
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.05
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 (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium
CID 143680812
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70317673
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
CID 22214008
(2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 143897379
tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123250101) is tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CC1CC1(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is FWORDMACFQYUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-5-11-9-18(11,15(19)25)21-14(24)12-7-6-8-22(12)13(23)10-20-16(26)27-17(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H2,19,25)(H,20,26)(H,21,24).
What are the key properties of tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123250101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).