tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate

C22H35NO5 — CID 118867054

IUPACtert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
SMILESC=CCCC(=O)O[C@@H](C)C1CCCN1C(=O)C(CC=C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO5/c1-7-9-13-19(24)27-16(3)18-12-10-14-23(18)21(26)17(11-8-2)15-20(25)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17?,18?/m0/s1
InChIKeyJATGXFFDLHIEGB-AOCRQIFASA-N
MW393.52 g/mol
LogP3.80
Rot. Bonds10

About tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate

tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate (PubChem CID 118867054) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
PubChem CID118867054
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nametert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
SMILESC=CCCC(=O)O[C@@H](C)C1CCCN1C(=O)C(CC=C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO5/c1-7-9-13-19(24)27-16(3)18-12-10-14-23(18)21(26)17(11-8-2)15-20(25)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17?,18?/m0/s1
InChIKeyJATGXFFDLHIEGB-AOCRQIFASA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061
tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
CID 144711413
tert-butyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 106707539
[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 118867234
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
CID 166676900
tert-butyl 3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate;tert-butyl 4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 158150914
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 70250198
tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
CID 10469921
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The IUPAC name of tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate (CID 118867054) is tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate.
What is the SMILES notation for tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The canonical SMILES for tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate is C=CCCC(=O)O[C@@H](C)C1CCCN1C(=O)C(CC=C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The InChIKey is JATGXFFDLHIEGB-AOCRQIFASA-N. The full InChI is InChI=1S/C22H35NO5/c1-7-9-13-19(24)27-16(3)18-12-10-14-23(18)21(26)17(11-8-2)15-20(25)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17?,18?/m0/s1.
What are the key properties of tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate has a molecular weight of 393.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate is sourced from PubChem (CID 118867054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).