[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate

C17H31N3O3 — CID 169000360

IUPAC[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC[C@H]2CCC3(COC)CCCN23)CC1
InChIInChI=1S/C17H31N3O3/c1-3-18-9-11-19(12-10-18)16(21)23-13-15-5-7-17(14-22-2)6-4-8-20(15)17/h15H,3-14H2,1-2H3/t15-,17?/m1/s1
InChIKeySRHNSMWOTIAANU-LDCVWXEPSA-N
MW325.45 g/mol
LogP1.40
Rot. Bonds5

About [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate

[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate (PubChem CID 169000360) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
PubChem CID169000360
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC[C@H]2CCC3(COC)CCCN23)CC1
InChIInChI=1S/C17H31N3O3/c1-3-18-9-11-19(12-10-18)16(21)23-13-15-5-7-17(14-22-2)6-4-8-20(15)17/h15H,3-14H2,1-2H3/t15-,17?/m1/s1
InChIKeySRHNSMWOTIAANU-LDCVWXEPSA-N
XLogP1.40
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate?
The IUPAC name of [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate (CID 169000360) is [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate?
The canonical SMILES for [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OC[C@H]2CCC3(COC)CCCN23)CC1.
What is the InChIKey of [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate?
The InChIKey is SRHNSMWOTIAANU-LDCVWXEPSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-3-18-9-11-19(12-10-18)16(21)23-13-15-5-7-17(14-22-2)6-4-8-20(15)17/h15H,3-14H2,1-2H3/t15-,17?/m1/s1.
What are the key properties of [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate?
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 169000360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).