[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C18H27N3O6 — CID 21226960

IUPAC[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N2CCN(CCO)CC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C18H27N3O6/c1-18-13(27-18)9-11-12(10-25-16(14(11)18)26-17(24)19-2)15(23)21-5-3-20(4-6-21)7-8-22/h10-11,13-14,16,22H,3-9H2,1-2H3,(H,19,24)/t11-,13+,14-,16+,18+/m1/s1
InChIKeyABKBCZIYPFDYCV-OVIXYOJMSA-N
MW381.43 g/mol
LogP-0.49
Rot. Bonds4

About [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 21226960) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID21226960
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N2CCN(CCO)CC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C18H27N3O6/c1-18-13(27-18)9-11-12(10-25-16(14(11)18)26-17(24)19-2)15(23)21-5-3-20(4-6-21)7-8-22/h10-11,13-14,16,22H,3-9H2,1-2H3,(H,19,24)/t11-,13+,14-,16+,18+/m1/s1
InChIKeyABKBCZIYPFDYCV-OVIXYOJMSA-N
XLogP-0.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 21226960) is [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CNC(=O)O[C@@H]1OC=C(C(=O)N2CCN(CCO)CC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is ABKBCZIYPFDYCV-OVIXYOJMSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-18-13(27-18)9-11-12(10-25-16(14(11)18)26-17(24)19-2)15(23)21-5-3-20(4-6-21)7-8-22/h10-11,13-14,16,22H,3-9H2,1-2H3,(H,19,24)/t11-,13+,14-,16+,18+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 381.43 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 21226960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).