propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate

C11H18N2O3 — CID 66742434

IUPACpropan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(O[C@H](C)C#N)C1
InChIInChI=1S/C11H18N2O3/c1-8(2)15-11(14)13-5-4-10(7-13)16-9(3)6-12/h8-10H,4-5,7H2,1-3H3/t9-,10?/m1/s1
InChIKeyKNZZTDCVDCGZKD-YHMJZVADSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds3

About propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate

propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate (PubChem CID 66742434) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate
PubChem CID66742434
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namepropan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(O[C@H](C)C#N)C1
InChIInChI=1S/C11H18N2O3/c1-8(2)15-11(14)13-5-4-10(7-13)16-9(3)6-12/h8-10H,4-5,7H2,1-3H3/t9-,10?/m1/s1
InChIKeyKNZZTDCVDCGZKD-YHMJZVADSA-N
XLogP1.53
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
CID 66743137
propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
propan-2-yl 3-(methylamino)pyrrolidine-1-carboxylate
CID 115300213
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597
2-methyl-1-(3-propan-2-yloxypyrrolidin-1-yl)propan-1-one
CID 140629108
propan-2-yl 4-amino-3-methylpiperidine-1-carboxylate
CID 79867797
propan-2-yl 2-cyanomorpholine-4-carboxylate
CID 79674867
propan-2-yl 3-acetamidopyrrolidine-1-carboxylate
CID 77434024
propan-2-yl 4-propan-2-ylazepane-1-carboxylate
CID 116656252
propan-2-yl 3-(methoxycarbonylamino)pyrrolidine-1-carboxylate
CID 116657633
1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164800735
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate (CID 66742434) is propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1CCC(O[C@H](C)C#N)C1.
What is the InChIKey of propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate?
The InChIKey is KNZZTDCVDCGZKD-YHMJZVADSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)15-11(14)13-5-4-10(7-13)16-9(3)6-12/h8-10H,4-5,7H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate?
propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66742434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).