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

C19H28FN3O4 — CID 126575594

IUPACethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cc(F)c(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C19H28FN3O4/c1-5-26-17(24)14-9-15(20)12(8-16(14)21)10-23-7-6-13(11-23)22-18(25)27-19(2,3)4/h8-9,13H,5-7,10-11,21H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyVYUPCJNCXGASEI-ZDUSSCGKSA-N
MW381.45 g/mol
LogP2.68
Rot. Bonds5

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

ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 126575594) has the molecular formula C19H28FN3O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
PubChem CID126575594
Molecular FormulaC19H28FN3O4
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Nameethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cc(F)c(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C19H28FN3O4/c1-5-26-17(24)14-9-15(20)12(8-16(14)21)10-23-7-6-13(11-23)22-18(25)27-19(2,3)4/h8-9,13H,5-7,10-11,21H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyVYUPCJNCXGASEI-ZDUSSCGKSA-N
XLogP2.68
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.68
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

3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate (CID 126575594) is ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1cc(F)c(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1N.
What is the InChIKey of ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is VYUPCJNCXGASEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28FN3O4/c1-5-26-17(24)14-9-15(20)12(8-16(14)21)10-23-7-6-13(11-23)22-18(25)27-19(2,3)4/h8-9,13H,5-7,10-11,21H2,1-4H3,(H,22,25)/t13-/m0/s1.
What are the key properties of ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 126575594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).