trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H24N2O4 — CID 108732395

IUPACtrans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2onc(CC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C19H24N2O4/c1-11-7-12(2)18-15(8-11)16(21-25-18)9-17(22)20-10-13-5-3-4-6-14(13)19(23)24/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyNFRKASWOHZULPB-KBPBESRZSA-N
MW344.41 g/mol
LogP2.99
Rot. Bonds5

About trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108732395) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108732395
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametrans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2onc(CC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C19H24N2O4/c1-11-7-12(2)18-15(8-11)16(21-25-18)9-17(22)20-10-13-5-3-4-6-14(13)19(23)24/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyNFRKASWOHZULPB-KBPBESRZSA-N
XLogP2.99
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 108794494
N-(4-bromophenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794442
trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755772
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
CID 108731731
2-[[(4-methyl-1,2-oxazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66335551
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
CID 108794587
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylbenzoic acid
CID 108806265
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 108790401
3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108794443
trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732317
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-iodophenyl)acetamide
CID 108794539

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108732395) is trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C)c2onc(CC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)c2c1.
What is the InChIKey of trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NFRKASWOHZULPB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11-7-12(2)18-15(8-11)16(21-25-18)9-17(22)20-10-13-5-3-4-6-14(13)19(23)24/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108732395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).