(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate

C12H22N2O2 — CID 90195391

IUPAC(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCC(C)N1CC(OC(=O)[C@@H]2CCCN2C)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)14-7-10(8-14)16-12(15)11-5-4-6-13(11)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyXQKUAPBZKHBVHL-NSHDSACASA-N
MW226.32 g/mol
LogP0.72
Rot. Bonds3

About (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate

(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 90195391) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID90195391
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCC(C)N1CC(OC(=O)[C@@H]2CCCN2C)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)14-7-10(8-14)16-12(15)11-5-4-6-13(11)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyXQKUAPBZKHBVHL-NSHDSACASA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate (CID 90195391) is (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate is CC(C)N1CC(OC(=O)[C@@H]2CCCN2C)C1.
What is the InChIKey of (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is XQKUAPBZKHBVHL-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)14-7-10(8-14)16-12(15)11-5-4-6-13(11)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate?
(1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylazetidin-3-yl) (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90195391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).