benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate

C40H58N4O5 — CID 159577119

IUPACbenzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1.C[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H28N2O3.C20H30N2O2/c1-16-6-5-9-18(14-16)19(23)21-10-12-22(13-11-21)20(24)25-15-17-7-3-2-4-8-17;1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,16,18H,5-6,9-15H2,1H3;2-4,7-8,17,19H,5-6,9-16H2,1H3/t16-,18+;17-,19+/m11/s1
InChIKeyMINWZOWNWKRVLV-LITWYUSHSA-N
MW674.93 g/mol
LogP7.06
Rot. Bonds7

About benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate

benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 159577119) has the molecular formula C40H58N4O5 and a molecular weight of 674.93 g/mol. Its IUPAC name is benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID159577119
Molecular FormulaC40H58N4O5
Molecular Weight674.93 g/mol
Exact Mass674.44
IUPAC Namebenzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1.C[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H28N2O3.C20H30N2O2/c1-16-6-5-9-18(14-16)19(23)21-10-12-22(13-11-21)20(24)25-15-17-7-3-2-4-8-17;1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,16,18H,5-6,9-15H2,1H3;2-4,7-8,17,19H,5-6,9-16H2,1H3/t16-,18+;17-,19+/m11/s1
InChIKeyMINWZOWNWKRVLV-LITWYUSHSA-N
XLogP7.06
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
benzyl 3-(4-ethylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678502
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178154212
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate (CID 159577119) is benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate is C[C@@H]1CCC[C@H](C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1.C[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is MINWZOWNWKRVLV-LITWYUSHSA-N. The full InChI is InChI=1S/C20H28N2O3.C20H30N2O2/c1-16-6-5-9-18(14-16)19(23)21-10-12-22(13-11-21)20(24)25-15-17-7-3-2-4-8-17;1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,16,18H,5-6,9-15H2,1H3;2-4,7-8,17,19H,5-6,9-16H2,1H3/t16-,18+;17-,19+/m11/s1.
What are the key properties of benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 674.93 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159577119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).