methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride

C9H18ClNO2 — CID 72699098

IUPACmethyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1C(C)C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-6(2)7-4-10-5-8(7)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t7-,8+;/m1./s1
InChIKeyRYXMLBMOIIGANC-WLYNEOFISA-N
MW207.70 g/mol
LogP1.07
Rot. Bonds2

About methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride

methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 72699098) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID72699098
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namemethyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1C(C)C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-6(2)7-4-10-5-8(7)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t7-,8+;/m1./s1
InChIKeyRYXMLBMOIIGANC-WLYNEOFISA-N
XLogP1.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride (CID 72699098) is methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@H]1CNC[C@@H]1C(C)C.Cl.
What is the InChIKey of methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is RYXMLBMOIIGANC-WLYNEOFISA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-6(2)7-4-10-5-8(7)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t7-,8+;/m1./s1.
What are the key properties of methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride?
methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 72699098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).