trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C16H19ClFNO4 — CID 129470576

IUPACtrans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc(F)c(Cl)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19ClFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-6-11(18)10(17)7-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,16+/m0/s1
InChIKeyYRSDAZGODDBHLB-BLLLJJGKSA-N
MW343.78 g/mol
LogP2.87
Rot. Bonds5

About trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129470576) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129470576
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Nametrans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc(F)c(Cl)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19ClFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-6-11(18)10(17)7-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,16+/m0/s1
InChIKeyYRSDAZGODDBHLB-BLLLJJGKSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129470576) is trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)c2ccc(F)c(Cl)c2)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is YRSDAZGODDBHLB-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-6-11(18)10(17)7-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,16+/m0/s1.
What are the key properties of trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 343.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129470576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).