tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate

C16H26N2O2 — CID 163727927

IUPACtert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC2=CCC=C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-13-11-17(12-14-7-5-6-8-14)9-10-18(13)15(19)20-16(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKXEAFXWBSZCKIF-CYBMUJFWSA-N
MW278.40 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 163727927) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
PubChem CID163727927
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC2=CCC=C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-13-11-17(12-14-7-5-6-8-14)9-10-18(13)15(19)20-16(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKXEAFXWBSZCKIF-CYBMUJFWSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
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 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
CID 124861141
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate (CID 163727927) is tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC2=CCC=C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is KXEAFXWBSZCKIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-11-17(12-14-7-5-6-8-14)9-10-18(13)15(19)20-16(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).