trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H27NO4 — CID 108732264

IUPACtrans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-13(2)12-24-16-8-5-7-14(10-16)18(21)20-11-15-6-3-4-9-17(15)19(22)23/h5,7-8,10,13,15,17H,3-4,6,9,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,17-/m0/s1
InChIKeyYZJBFRBCISDNET-RDJZCZTQSA-N
MW333.43 g/mol
LogP3.34
Rot. Bonds7

About trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108732264) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108732264
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametrans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-13(2)12-24-16-8-5-7-14(10-16)18(21)20-11-15-6-3-4-9-17(15)19(22)23/h5,7-8,10,13,15,17H,3-4,6,9,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,17-/m0/s1
InChIKeyYZJBFRBCISDNET-RDJZCZTQSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methylpropoxy)benzamide
CID 120948701
N-[(3-hydroxycyclobutyl)methyl]-3-(2-methylpropoxy)benzamide
CID 66007075
N-[(2S)-2-hydroxypropyl]-3-(2-methylpropoxy)benzamide
CID 83030958
N-cyclopentyloxy-3-(2-methylpropoxy)benzamide
CID 83201941
2-hydroxy-3-[[3-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 66168078
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
N-[(2-chlorocyclohexyl)methyl]-3-propan-2-yloxybenzamide
CID 114301436
N-(3-hydroxy-2-methylpropyl)-3-(2-methylpropoxy)benzamide
CID 65037333
trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732317
N-[[(2R,3S)-2-propan-2-yloxan-3-yl]methyl]-3-propoxybenzamide
CID 95973529
N-(3-methylcyclopentyl)-3-(2-methylpropoxy)benzamide
CID 114550259
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108732264) is trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)COc1cccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YZJBFRBCISDNET-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13(2)12-24-16-8-5-7-14(10-16)18(21)20-11-15-6-3-4-9-17(15)19(22)23/h5,7-8,10,13,15,17H,3-4,6,9,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108732264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).