tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate

C19H32N2O2S — CID 146534741

IUPACtert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2C=C(C#CS(C)(C)C)CC2)CC1
InChIInChI=1S/C19H32N2O2S/c1-19(2,3)23-18(22)21-12-10-20(11-13-21)17-8-7-16(15-17)9-14-24(4,5)6/h15,17H,7-8,10-13H2,1-6H3/t17-/m1/s1
InChIKeyJRWFNIUDUOCKBV-QGZVFWFLSA-N
MW352.54 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate

tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate (PubChem CID 146534741) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate
PubChem CID146534741
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Nametert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2C=C(C#CS(C)(C)C)CC2)CC1
InChIInChI=1S/C19H32N2O2S/c1-19(2,3)23-18(22)21-12-10-20(11-13-21)17-8-7-16(15-17)9-14-24(4,5)6/h15,17H,7-8,10-13H2,1-6H3/t17-/m1/s1
InChIKeyJRWFNIUDUOCKBV-QGZVFWFLSA-N
XLogP3.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1S)-3-cyanocyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 118685810
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CID 153468131
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 118679253
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
CID 135284315
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate (CID 146534741) is tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2C=C(C#CS(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The InChIKey is JRWFNIUDUOCKBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N2O2S/c1-19(2,3)23-18(22)21-12-10-20(11-13-21)17-8-7-16(15-17)9-14-24(4,5)6/h15,17H,7-8,10-13H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate has a molecular weight of 352.54 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146534741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).