2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate

C19H28N2O3 — CID 176968102

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
SMILESCc1ccc(OCCNC(=O)OCC2CCC3CCCN32)cc1C
InChIInChI=1S/C19H28N2O3/c1-14-5-8-18(12-15(14)2)23-11-9-20-19(22)24-13-17-7-6-16-4-3-10-21(16)17/h5,8,12,16-17H,3-4,6-7,9-11,13H2,1-2H3,(H,20,22)
InChIKeyMHLHKVCCBKBNPY-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.04
Rot. Bonds6

About 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate (PubChem CID 176968102) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
PubChem CID176968102
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
SMILESCc1ccc(OCCNC(=O)OCC2CCC3CCCN32)cc1C
InChIInChI=1S/C19H28N2O3/c1-14-5-8-18(12-15(14)2)23-11-9-20-19(22)24-13-17-7-6-16-4-3-10-21(16)17/h5,8,12,16-17H,3-4,6-7,9-11,13H2,1-2H3,(H,20,22)
InChIKeyMHLHKVCCBKBNPY-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate?
The IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate (CID 176968102) is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate.
What is the SMILES notation for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate?
The canonical SMILES for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate is Cc1ccc(OCCNC(=O)OCC2CCC3CCCN32)cc1C.
What is the InChIKey of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate?
The InChIKey is MHLHKVCCBKBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-5-8-18(12-15(14)2)23-11-9-20-19(22)24-13-17-7-6-16-4-3-10-21(16)17/h5,8,12,16-17H,3-4,6-7,9-11,13H2,1-2H3,(H,20,22).
What are the key properties of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate?
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate is sourced from PubChem (CID 176968102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).