tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate

C17H27N3O4 — CID 123442539

IUPACtert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C17H27N3O4/c1-6-11-9-17(11,14(18)22)19-13(21)12-10(2)7-8-20(12)15(23)24-16(3,4)5/h6,10-12H,1,7-9H2,2-5H3,(H2,18,22)(H,19,21)
InChIKeyPKYTYTVJZRPXHC-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.18
Rot. Bonds4

About tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 123442539) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID123442539
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C17H27N3O4/c1-6-11-9-17(11,14(18)22)19-13(21)12-10(2)7-8-20(12)15(23)24-16(3,4)5/h6,10-12H,1,7-9H2,2-5H3,(H2,18,22)(H,19,21)
InChIKeyPKYTYTVJZRPXHC-UHFFFAOYSA-N
XLogP1.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 155565029
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163645084
tert-butyl (4R)-4-fluoro-2-(pent-4-en-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 163914247
tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate
CID 138967219
tert-butyl (2R,4S)-4-fluoro-2-[[(2S)-pent-4-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 99824782
tert-butyl (2R,4S)-4-fluoro-2-[[(2R)-pent-4-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 99824783
tert-butyl (2R,4S)-4-fluoro-2-(pent-4-en-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 121516171
(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride
CID 142833416
tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
CID 22863452
tert-butyl 2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57764566
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 57773818
tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate
CID 58868634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate (CID 123442539) is tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is PKYTYTVJZRPXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-6-11-9-17(11,14(18)22)19-13(21)12-10(2)7-8-20(12)15(23)24-16(3,4)5/h6,10-12H,1,7-9H2,2-5H3,(H2,18,22)(H,19,21).
What are the key properties of tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123442539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).