ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate

C18H24N2O2 — CID 11609124

IUPACethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C18H24N2O2/c1-4-22-17(21)10-15-16(11-19)20(18(15)13(2)3)12-14-8-6-5-7-9-14/h5-9,13,15-16,18H,4,10,12H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyYREDWIZBWKCYBJ-RYRKJORJSA-N
MW300.40 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate

ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate (PubChem CID 11609124) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate
PubChem CID11609124
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C18H24N2O2/c1-4-22-17(21)10-15-16(11-19)20(18(15)13(2)3)12-14-8-6-5-7-9-14/h5-9,13,15-16,18H,4,10,12H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyYREDWIZBWKCYBJ-RYRKJORJSA-N
XLogP2.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate (CID 11609124) is ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate is CCOC(=O)C[C@@H]1[C@H](C#N)N(Cc2ccccc2)[C@H]1C(C)C.
What is the InChIKey of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate?
The InChIKey is YREDWIZBWKCYBJ-RYRKJORJSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-22-17(21)10-15-16(11-19)20(18(15)13(2)3)12-14-8-6-5-7-9-14/h5-9,13,15-16,18H,4,10,12H2,1-3H3/t15-,16+,18+/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate?
ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate has a molecular weight of 300.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-propan-2-ylazetidin-3-yl]acetate is sourced from PubChem (CID 11609124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).