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

C11H18ClNO3 — CID 108755885

IUPACtrans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCl)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H18ClNO3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyHDCRZJWJHBTZJB-IUCAKERBSA-N
MW247.72 g/mol
LogP1.62
Rot. Bonds5

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

trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755885) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID108755885
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nametrans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCl)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H18ClNO3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyHDCRZJWJHBTZJB-IUCAKERBSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755758
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755881
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103206084
trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108811024
2-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 114289788
2-[[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66477997
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755751
trans-(1R,2S)-2-(formamidomethyl)cyclopentane-1-carboxylic acid
CID 130649468
2-[[[2-(2-methoxyethylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79290747
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 83112749
2-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79203111

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 108755885) is trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(CCCl)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HDCRZJWJHBTZJB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18ClNO3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 247.72 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).