ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

C20H19F2NO4 — CID 10474582

IUPACethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H19F2NO4/c1-2-26-18(24)14-10-17(22)15(11-16(14)21)20(8-9-20)23-19(25)27-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,23,25)
InChIKeyNFZQFMDHUBHKFT-UHFFFAOYSA-N
MW375.37 g/mol
LogP4.06
Rot. Bonds6

About ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (PubChem CID 10474582) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
PubChem CID10474582
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Nameethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H19F2NO4/c1-2-26-18(24)14-10-17(22)15(11-16(14)21)20(8-9-20)23-19(25)27-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,23,25)
InChIKeyNFZQFMDHUBHKFT-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
Methyl 4''-{[({1-[(3,3,3-trifluoropropanoyl)amino]cyclopropyl}carbonyl)amino]methyl}-1,1''-biphenyl-2-carboxylate
CID 11546560
Methyl 2-[4-[[(1-acetamidocyclopropanecarbonyl)amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102908
methyl 2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 16102919
methyl 4-[(R)-benzamido-[(1R,2R)-2-butylcyclopropyl]methyl]benzoate
CID 3247412
methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 3247418
(+/-)-Methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592443
(R)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592444
methyl 4-[[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 5771813
N-[1-(4-isopropylphenyl)propyl]-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 4748624
(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 16725163
(S)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592445

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The IUPAC name of ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (CID 10474582) is ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.
What is the SMILES notation for ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The canonical SMILES for ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is CCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)cc1F.
What is the InChIKey of ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The InChIKey is NFZQFMDHUBHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-2-26-18(24)14-10-17(22)15(11-16(14)21)20(8-9-20)23-19(25)27-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,23,25).
What are the key properties of ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate has a molecular weight of 375.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is sourced from PubChem (CID 10474582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).