tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate

C17H28N2O2 — CID 167512972

IUPACtert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CC2=CCCC=C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h6,8-9,14H,5,7,10-13H2,1-4H3
InChIKeyACDPQAPEUVCCSH-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 167512972) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
PubChem CID167512972
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CC2=CCCC=C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h6,8-9,14H,5,7,10-13H2,1-4H3
InChIKeyACDPQAPEUVCCSH-UHFFFAOYSA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2R)-2-methyl-4-[(3-methylsulfanylpyrazin-2-yl)methyl]piperazine-1-carboxylate
CID 97168480
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate
CID 143754531
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 134183301
tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 166688500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate (CID 167512972) is tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate is CC1CN(CC2=CCCC=C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is ACDPQAPEUVCCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h6,8-9,14H,5,7,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).