ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate

C16H16ClF2NO3 — CID 173401335

IUPACethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate
SMILESCCOC(=O)C(N)=CC1CC1C(=O)c1cc(F)c(C)c(F)c1Cl
InChIInChI=1S/C16H16ClF2NO3/c1-3-23-16(22)12(20)5-8-4-9(8)15(21)10-6-11(18)7(2)14(19)13(10)17/h5-6,8-9H,3-4,20H2,1-2H3
InChIKeyMSAKHSNUTYMGNA-UHFFFAOYSA-N
MW343.76 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate

ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate (PubChem CID 173401335) has the molecular formula C16H16ClF2NO3 and a molecular weight of 343.76 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate
PubChem CID173401335
Molecular FormulaC16H16ClF2NO3
Molecular Weight343.76 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate
SMILESCCOC(=O)C(N)=CC1CC1C(=O)c1cc(F)c(C)c(F)c1Cl
InChIInChI=1S/C16H16ClF2NO3/c1-3-23-16(22)12(20)5-8-4-9(8)15(21)10-6-11(18)7(2)14(19)13(10)17/h5-6,8-9H,3-4,20H2,1-2H3
InChIKeyMSAKHSNUTYMGNA-UHFFFAOYSA-N
XLogP3.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 141372335
ethyl (Z)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135485486
ethyl (E)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135773541
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68938411
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
CID 54377300
ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate
CID 88663209
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate?
The IUPAC name of ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate (CID 173401335) is ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate?
The canonical SMILES for ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate is CCOC(=O)C(N)=CC1CC1C(=O)c1cc(F)c(C)c(F)c1Cl.
What is the InChIKey of ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate?
The InChIKey is MSAKHSNUTYMGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO3/c1-3-23-16(22)12(20)5-8-4-9(8)15(21)10-6-11(18)7(2)14(19)13(10)17/h5-6,8-9H,3-4,20H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate?
ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate has a molecular weight of 343.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 173401335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).