tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate

C15H27NO3 — CID 166676900

IUPACtert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCCC(CO)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-6-8-12(11-17)13-9-7-10-16(13)14(18)19-15(2,3)4/h5,12-13,17H,1,6-11H2,2-4H3
InChIKeyAZNUYZHCLDIRMT-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 166676900) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
PubChem CID166676900
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCCC(CO)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-6-8-12(11-17)13-9-7-10-16(13)14(18)19-15(2,3)4/h5,12-13,17H,1,6-11H2,2-4H3
InChIKeyAZNUYZHCLDIRMT-UHFFFAOYSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
CID 97173185
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-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
CID 15382350
tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
CID 10469921
tert-butyl 2-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate (CID 166676900) is tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate is C=CCCC(CO)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is AZNUYZHCLDIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-6-8-12(11-17)13-9-7-10-16(13)14(18)19-15(2,3)4/h5,12-13,17H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166676900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).