4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid

C17H25NO3 — CID 99779410

IUPAC4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
SMILESCC(C)[C@@H]1C[C@H](CNCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H25NO3/c1-12(2)16-9-14(7-8-21-16)11-18-10-13-3-5-15(6-4-13)17(19)20/h3-6,12,14,16,18H,7-11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyQRKPZWWMEJHJNF-ZBFHGGJFSA-N
MW291.39 g/mol
LogP2.93
Rot. Bonds6

About 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid

4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid (PubChem CID 99779410) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
PubChem CID99779410
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
SMILESCC(C)[C@@H]1C[C@H](CNCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H25NO3/c1-12(2)16-9-14(7-8-21-16)11-18-10-13-3-5-15(6-4-13)17(19)20/h3-6,12,14,16,18H,7-11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyQRKPZWWMEJHJNF-ZBFHGGJFSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122016468
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828
3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
CID 122031730
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 114399651
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
CID 103242573
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
[(2R,4S)-2-propan-2-yloxan-4-yl]methanol
CID 97010857
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid (CID 99779410) is 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid is CC(C)[C@@H]1C[C@H](CNCc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is QRKPZWWMEJHJNF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)16-9-14(7-8-21-16)11-18-10-13-3-5-15(6-4-13)17(19)20/h3-6,12,14,16,18H,7-11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1.
What are the key properties of 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid?
4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 99779410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).