tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate

C16H26N2O3 — CID 97303987

IUPACtert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate
SMILESCC1=CC[C@](O)([C@@H]2CNCCN2C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C16H26N2O3/c1-12-5-7-16(20,8-6-12)13-11-17-9-10-18(13)14(19)21-15(2,3)4/h5-7,13,17,20H,8-11H2,1-4H3/t13-,16-/m0/s1
InChIKeyMDMXIYHWQDGRPM-BBRMVZONSA-N
MW294.40 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate (PubChem CID 97303987) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate
PubChem CID97303987
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nametert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate
SMILESCC1=CC[C@](O)([C@@H]2CNCCN2C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C16H26N2O3/c1-12-5-7-16(20,8-6-12)13-11-17-9-10-18(13)14(19)21-15(2,3)4/h5-7,13,17,20H,8-11H2,1-4H3/t13-,16-/m0/s1
InChIKeyMDMXIYHWQDGRPM-BBRMVZONSA-N
XLogP1.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate
CID 97170570
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate (CID 97303987) is tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate is CC1=CC[C@](O)([C@@H]2CNCCN2C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate?
The InChIKey is MDMXIYHWQDGRPM-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12-5-7-16(20,8-6-12)13-11-17-9-10-18(13)14(19)21-15(2,3)4/h5-7,13,17,20H,8-11H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 97303987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).