1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate

C12H21N3O — CID 167215178

IUPAC1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate
SMILESC/C=C\N=C(/N)OCC12CCCN1CCC2
InChIInChI=1S/C12H21N3O/c1-2-7-14-11(13)16-10-12-5-3-8-15(12)9-4-6-12/h2,7H,3-6,8-10H2,1H3,(H2,13,14)/b7-2-
InChIKeyRTMLEKDQXPKKKT-UQCOIBPSSA-N
MW223.32 g/mol
LogP1.48
Rot. Bonds3

About 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate

1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate (PubChem CID 167215178) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate
PubChem CID167215178
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate
SMILESC/C=C\N=C(/N)OCC12CCCN1CCC2
InChIInChI=1S/C12H21N3O/c1-2-7-14-11(13)16-10-12-5-3-8-15(12)9-4-6-12/h2,7H,3-6,8-10H2,1H3,(H2,13,14)/b7-2-
InChIKeyRTMLEKDQXPKKKT-UQCOIBPSSA-N
XLogP1.48
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-(prop-1-en-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170726733
8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl formate
CID 171786358
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
8-(ethenoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177033593
8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanamine
CID 10654304
8-(disulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170423133
8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine;hydrofluoride
CID 168881533
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;methane
CID 164534379
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;hydrochloride
CID 12691221
1-[1-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]pyrrolidine
CID 155794097
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl N-methylcarbamate
CID 166533544

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate?
The IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate (CID 167215178) is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate.
What is the SMILES notation for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate?
The canonical SMILES for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate is C/C=C\N=C(/N)OCC12CCCN1CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate?
The InChIKey is RTMLEKDQXPKKKT-UQCOIBPSSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-7-14-11(13)16-10-12-5-3-8-15(12)9-4-6-12/h2,7H,3-6,8-10H2,1H3,(H2,13,14)/b7-2-.
What are the key properties of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate?
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate has a molecular weight of 223.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl N'-[(Z)-prop-1-enyl]carbamimidate is sourced from PubChem (CID 167215178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).