tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate

C16H25NO3 — CID 81003380

IUPACtert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-5,12-13H,6-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyILBTVRVZNJIJOC-ABLWVSNPSA-N
MW279.38 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 81003380) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID81003380
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-5,12-13H,6-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyILBTVRVZNJIJOC-ABLWVSNPSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.68
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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40579125
ethyl 1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylate
CID 79002856
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977117
tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate
CID 115535772
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
1-(cyclohept-4-ene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 136558034
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate (CID 81003380) is tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1CC=CCC1.
What is the InChIKey of tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ILBTVRVZNJIJOC-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-5,12-13H,6-11H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).