tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate

C16H28FNO3 — CID 141053667

IUPACtert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO3/c1-5-6-7-8-9-20-12-14-10-13(17)11-18(14)15(19)21-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3/t13-,14-/m0/s1
InChIKeyOKWKUJKBCGXFNM-KBPBESRZSA-N
MW301.40 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 141053667) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate
PubChem CID141053667
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO3/c1-5-6-7-8-9-20-12-14-10-13(17)11-18(14)15(19)21-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3/t13-,14-/m0/s1
InChIKeyOKWKUJKBCGXFNM-KBPBESRZSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145964582
tert-butyl (2S)-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145965194
tert-butyl (2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969146
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145976819
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 71221072
tert-butyl (4S)-4-(4-fluoro-4-hydroxybut-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 160080276
Tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate
CID 163276061
Tert-butyl 3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172275791
tert-butyl (3R,4S)-3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172276096
tert-butyl (3S,4S)-3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172276199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate (CID 141053667) is tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate is C=CCCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OKWKUJKBCGXFNM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-5-6-7-8-9-20-12-14-10-13(17)11-18(14)15(19)21-16(2,3)4/h5,13-14H,1,6-12H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 301.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 141053667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).