tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate

C14H23NO3 — CID 165467177

IUPACtert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
SMILESC=C(C)CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO3/c1-10(2)8-12(16)11-6-7-15(9-11)13(17)18-14(3,4)5/h11H,1,6-9H2,2-5H3/t11-/m0/s1
InChIKeyYWVAWNMMUAKOAQ-NSHDSACASA-N
MW253.34 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate (PubChem CID 165467177) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
PubChem CID165467177
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
SMILESC=C(C)CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO3/c1-10(2)8-12(16)11-6-7-15(9-11)13(17)18-14(3,4)5/h11H,1,6-9H2,2-5H3/t11-/m0/s1
InChIKeyYWVAWNMMUAKOAQ-NSHDSACASA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate
CID 95990621
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 107092053
tert-butyl 3-[1-(ethylamino)-3-methylbut-3-enyl]pyrrolidine-1-carboxylate
CID 107092540
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate (CID 165467177) is tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate is C=C(C)CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate?
The InChIKey is YWVAWNMMUAKOAQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)8-12(16)11-6-7-15(9-11)13(17)18-14(3,4)5/h11H,1,6-9H2,2-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165467177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).