(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide

C12H23ClN2O2 — CID 138646659

IUPAC(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide
SMILESCCC[C@@H](CCl)CC(=O)N[C@@H](CC)C(=O)NC
InChIInChI=1S/C12H23ClN2O2/c1-4-6-9(8-13)7-11(16)15-10(5-2)12(17)14-3/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyNUNWMLULUGVCRR-ZJUUUORDSA-N
MW262.78 g/mol
LogP1.67
Rot. Bonds8

About (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide

(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide (PubChem CID 138646659) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide
PubChem CID138646659
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Name(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide
SMILESCCC[C@@H](CCl)CC(=O)N[C@@H](CC)C(=O)NC
InChIInChI=1S/C12H23ClN2O2/c1-4-6-9(8-13)7-11(16)15-10(5-2)12(17)14-3/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyNUNWMLULUGVCRR-ZJUUUORDSA-N
XLogP1.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 51.67
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

3-(chloromethyl)hexanoyl chloride
CID 174921831
(2S)-N-methyl-2-(methylamino)pentanamide
CID 143782023
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
N-methyl-2-[3-(methylamino)propanoylamino]pentanamide;hydrochloride
CID 155820102
2-ethyl-N-methylpentanamide
CID 55287466
2-[(2-chloroacetyl)amino]-N,4-dimethylpentanamide
CID 43695584
N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 89011469
2-ethyl-N-methylpentanamide;molecular hydrogen
CID 142188922
2-methyl-N-propan-2-ylpentanamide
CID 4628268
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(4Z)-4-ethylidene-N,5-dimethyl-2-[2-(methylamino)propanoylamino]octanamide
CID 166777670

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide?
The IUPAC name of (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide (CID 138646659) is (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide is CCC[C@@H](CCl)CC(=O)N[C@@H](CC)C(=O)NC.
What is the InChIKey of (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide?
The InChIKey is NUNWMLULUGVCRR-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23ClN2O2/c1-4-6-9(8-13)7-11(16)15-10(5-2)12(17)14-3/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide?
(3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide has a molecular weight of 262.78 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(chloromethyl)-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 138646659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).