[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate

C12H22ClNO3 — CID 143801589

IUPAC[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate
SMILESCCCCC[C@@H](Cl)OC(=O)[C@@H](NC=O)C(C)C
InChIInChI=1S/C12H22ClNO3/c1-4-5-6-7-10(13)17-12(16)11(9(2)3)14-8-15/h8-11H,4-7H2,1-3H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyJSJKYLLLLDCCIN-QWRGUYRKSA-N
MW263.76 g/mol
LogP2.45
Rot. Bonds9

About [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate

[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate (PubChem CID 143801589) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate.

Molecular Properties

Compound Name[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate
PubChem CID143801589
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Name[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate
SMILESCCCCC[C@@H](Cl)OC(=O)[C@@H](NC=O)C(C)C
InChIInChI=1S/C12H22ClNO3/c1-4-5-6-7-10(13)17-12(16)11(9(2)3)14-8-15/h8-11H,4-7H2,1-3H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyJSJKYLLLLDCCIN-QWRGUYRKSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
1-chlorooctyl methyl carbonate
CID 88749433
1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
CID 175008966
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
N-[(2R)-octan-2-yl]formamide
CID 5478865
N-(1-hydroxyhexyl)formamide
CID 54387531
1-chloropentyl 2-aminoacetate
CID 155272437
N-(1-hydroxyoctadecan-2-yl)formamide
CID 15354101
methyl 2-propan-2-yltetradecanoate
CID 118450856
bis(1-chloropentyl) 2-hydroxybutanedioate
CID 174547129
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
CID 2002461

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate?
The IUPAC name of [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate (CID 143801589) is [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate.
What is the SMILES notation for [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate?
The canonical SMILES for [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate is CCCCC[C@@H](Cl)OC(=O)[C@@H](NC=O)C(C)C.
What is the InChIKey of [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate?
The InChIKey is JSJKYLLLLDCCIN-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-4-5-6-7-10(13)17-12(16)11(9(2)3)14-8-15/h8-11H,4-7H2,1-3H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate?
[(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate has a molecular weight of 263.76 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chlorohexyl] (2S)-2-formamido-3-methylbutanoate is sourced from PubChem (CID 143801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).