ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

C21H29F2N3O4 — CID 151426829

IUPACethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1c(F)c(N)c(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(F)c1C1CC1
InChIInChI=1S/C21H29F2N3O4/c1-5-29-19(27)14-13(11-6-7-11)16(23)18(17(24)15(14)22)26-9-8-12(10-26)25-20(28)30-21(2,3)4/h11-12H,5-10,24H2,1-4H3,(H,25,28)/t12-/m0/s1
InChIKeyPBRQAQVNSNIGAR-LBPRGKRZSA-N
MW425.48 g/mol
LogP3.70
Rot. Bonds5

About ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (PubChem CID 151426829) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
PubChem CID151426829
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Nameethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1c(F)c(N)c(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(F)c1C1CC1
InChIInChI=1S/C21H29F2N3O4/c1-5-29-19(27)14-13(11-6-7-11)16(23)18(17(24)15(14)22)26-9-8-12(10-26)25-20(28)30-21(2,3)4/h11-12H,5-10,24H2,1-4H3,(H,25,28)/t12-/m0/s1
InChIKeyPBRQAQVNSNIGAR-LBPRGKRZSA-N
XLogP3.70
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
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-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
ethyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-imidazole-5-carboxylate
CID 142775413
[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
CID 154222173
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[(3R)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133492699

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (CID 151426829) is ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is CCOC(=O)c1c(F)c(N)c(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(F)c1C1CC1.
What is the InChIKey of ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is PBRQAQVNSNIGAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-5-29-19(27)14-13(11-6-7-11)16(23)18(17(24)15(14)22)26-9-8-12(10-26)25-20(28)30-21(2,3)4/h11-12H,5-10,24H2,1-4H3,(H,25,28)/t12-/m0/s1.
What are the key properties of ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 425.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 151426829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).