trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C18H24F2N2O6 — CID 100651941

IUPACtrans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)Nc2ccc(OC)c(OC(F)F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24F2N2O6/c1-5-27-13-9-18(14(23)24,17(13,2)3)22-16(25)21-10-6-7-11(26-4)12(8-10)28-15(19)20/h6-8,13,15H,5,9H2,1-4H3,(H,23,24)(H2,21,22,25)/t13-,18+/m0/s1
InChIKeyGCJUEPRTSRRBOI-SCLBCKFNSA-N
MW402.39 g/mol
LogP3.08
Rot. Bonds8

About trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 100651941) has the molecular formula C18H24F2N2O6 and a molecular weight of 402.39 g/mol. Its IUPAC name is trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID100651941
Molecular FormulaC18H24F2N2O6
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Nametrans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)Nc2ccc(OC)c(OC(F)F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24F2N2O6/c1-5-27-13-9-18(14(23)24,17(13,2)3)22-16(25)21-10-6-7-11(26-4)12(8-10)28-15(19)20/h6-8,13,15H,5,9H2,1-4H3,(H,23,24)(H2,21,22,25)/t13-,18+/m0/s1
InChIKeyGCJUEPRTSRRBOI-SCLBCKFNSA-N
XLogP3.08
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699573
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 78842481
2,2-dichloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 46552870
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 46450594

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 100651941) is trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)Nc2ccc(OC)c(OC(F)F)c2)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is GCJUEPRTSRRBOI-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H24F2N2O6/c1-5-27-13-9-18(14(23)24,17(13,2)3)22-16(25)21-10-6-7-11(26-4)12(8-10)28-15(19)20/h6-8,13,15H,5,9H2,1-4H3,(H,23,24)(H2,21,22,25)/t13-,18+/m0/s1.
What are the key properties of trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 402.39 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 100651941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).