ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate

C21H25FN4O3 — CID 44568017

IUPACethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)cc1
InChIInChI=1S/C21H25FN4O3/c1-2-29-21(28)13-3-5-15(6-4-13)25-11-17-18(12-25)20(17)24-9-19(27)26-10-14(22)7-16(26)8-23/h3-6,14,16-18,20,24H,2,7,9-12H2,1H3/t14-,16-,17-,18+,20?/m0/s1
InChIKeyKTNUSPOEGQOANN-UROSPHIVSA-N
MW400.45 g/mol
LogP1.35
Rot. Bonds6

About ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate

ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate (PubChem CID 44568017) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate
PubChem CID44568017
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)cc1
InChIInChI=1S/C21H25FN4O3/c1-2-29-21(28)13-3-5-15(6-4-13)25-11-17-18(12-25)20(17)24-9-19(27)26-10-14(22)7-16(26)8-23/h3-6,14,16-18,20,24H,2,7,9-12H2,1H3/t14-,16-,17-,18+,20?/m0/s1
InChIKeyKTNUSPOEGQOANN-UROSPHIVSA-N
XLogP1.35
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate?
The IUPAC name of ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate (CID 44568017) is ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate is CCOC(=O)c1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)cc1.
What is the InChIKey of ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate?
The InChIKey is KTNUSPOEGQOANN-UROSPHIVSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-2-29-21(28)13-3-5-15(6-4-13)25-11-17-18(12-25)20(17)24-9-19(27)26-10-14(22)7-16(26)8-23/h3-6,14,16-18,20,24H,2,7,9-12H2,1H3/t14-,16-,17-,18+,20?/m0/s1.
What are the key properties of ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate?
ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate has a molecular weight of 400.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,5S)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzoate is sourced from PubChem (CID 44568017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).