methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate

C9H10ClNO2 — CID 70565981

IUPACmethyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1=C2C=C(Cl)CN2CC1
InChIInChI=1S/C9H10ClNO2/c1-13-9(12)7-2-3-11-5-6(10)4-8(7)11/h4H,2-3,5H2,1H3
InChIKeyQWHOVAJAHBFRSH-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.26
Rot. Bonds1

About methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate

methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate (PubChem CID 70565981) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate
PubChem CID70565981
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Namemethyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1=C2C=C(Cl)CN2CC1
InChIInChI=1S/C9H10ClNO2/c1-13-9(12)7-2-3-11-5-6(10)4-8(7)11/h4H,2-3,5H2,1H3
InChIKeyQWHOVAJAHBFRSH-UHFFFAOYSA-N
XLogP1.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate (CID 70565981) is methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate is COC(=O)C1=C2C=C(Cl)CN2CC1.
What is the InChIKey of methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate?
The InChIKey is QWHOVAJAHBFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-13-9(12)7-2-3-11-5-6(10)4-8(7)11/h4H,2-3,5H2,1H3.
What are the key properties of methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate?
methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate has a molecular weight of 199.64 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3,5-dihydro-2H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70565981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).