ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

C18H26FN3O4 — CID 151847702

IUPACethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H26FN3O4/c1-5-25-16(23)11-8-13(19)15(14(20)9-11)22-7-6-12(10-22)21-17(24)26-18(2,3)4/h8-9,12H,5-7,10,20H2,1-4H3,(H,21,24)/t12-/m1/s1
InChIKeySHZXEWULCFDBHY-GFCCVEGCSA-N
MW367.42 g/mol
LogP2.69
Rot. Bonds4

About ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (PubChem CID 151847702) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
PubChem CID151847702
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Nameethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H26FN3O4/c1-5-25-16(23)11-8-13(19)15(14(20)9-11)22-7-6-12(10-22)21-17(24)26-18(2,3)4/h8-9,12H,5-7,10,20H2,1-4H3,(H,21,24)/t12-/m1/s1
InChIKeySHZXEWULCFDBHY-GFCCVEGCSA-N
XLogP2.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151426829
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 126575594
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
ethyl 1-cyclopropyl-7-fluoro-6-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
CID 10528474
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (CID 151847702) is ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is CCOC(=O)c1cc(N)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is SHZXEWULCFDBHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-5-25-16(23)11-8-13(19)15(14(20)9-11)22-7-6-12(10-22)21-17(24)26-18(2,3)4/h8-9,12H,5-7,10,20H2,1-4H3,(H,21,24)/t12-/m1/s1.
What are the key properties of ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 367.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 151847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).