[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C15H20BrNO4 — CID 11923548

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO4/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyOVVJPCMQRBCOBK-MXWKQRLJSA-N
MW358.23 g/mol
LogP3.14
Rot. Bonds4

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 11923548) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID11923548
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H20BrNO4/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyOVVJPCMQRBCOBK-MXWKQRLJSA-N
XLogP3.14
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 11918477
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519080
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 98612302
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55994942
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 11923548) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is OVVJPCMQRBCOBK-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10-,11+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 11923548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).