tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate

C22H37NO3 — CID 100966007

IUPACtert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=C=C1CCCCC1O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-5-6-7-11-17(16-18-12-8-9-14-20(18)24)19-13-10-15-23(19)21(25)26-22(2,3)4/h19-20,24H,5-15H2,1-4H3
InChIKeyHUZWLDNJIDKGPM-UHFFFAOYSA-N
MW363.54 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 100966007) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID100966007
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=C=C1CCCCC1O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-5-6-7-11-17(16-18-12-8-9-14-20(18)24)19-13-10-15-23(19)21(25)26-22(2,3)4/h19-20,24H,5-15H2,1-4H3
InChIKeyHUZWLDNJIDKGPM-UHFFFAOYSA-N
XLogP5.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 118255429
1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate
CID 102583730
tert-butyl 2-[butyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110415924
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
CID 118168805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate (CID 100966007) is tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate is CCCCCC(=C=C1CCCCC1O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HUZWLDNJIDKGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-5-6-7-11-17(16-18-12-8-9-14-20(18)24)19-13-10-15-23(19)21(25)26-22(2,3)4/h19-20,24H,5-15H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 363.54 g/mol, XLogP of 5.35, 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-(2-hydroxycyclohexylidene)hept-1-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100966007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).