methyl (2R)-2-(chloroamino)-4-methylpentanoate

C7H14ClNO2 — CID 59125779

IUPACmethyl (2R)-2-(chloroamino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NCl
InChIInChI=1S/C7H14ClNO2/c1-5(2)4-6(9-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t6-/m1/s1
InChIKeyNNTTVHWRNCCDOO-ZCFIWIBFSA-N
MW179.65 g/mol
LogP1.32
Rot. Bonds4

About methyl (2R)-2-(chloroamino)-4-methylpentanoate

methyl (2R)-2-(chloroamino)-4-methylpentanoate (PubChem CID 59125779) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is methyl (2R)-2-(chloroamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(chloroamino)-4-methylpentanoate
PubChem CID59125779
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Namemethyl (2R)-2-(chloroamino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NCl
InChIInChI=1S/C7H14ClNO2/c1-5(2)4-6(9-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t6-/m1/s1
InChIKeyNNTTVHWRNCCDOO-ZCFIWIBFSA-N
XLogP1.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2R)-4-methyl-2-(2-methylhydrazinyl)pentanoate
CID 166823747
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227
methyl 2-(2,4-dimethylpentan-3-ylamino)-4-methylpentanoate
CID 112743189
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate
CID 57128770

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(chloroamino)-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-(chloroamino)-4-methylpentanoate (CID 59125779) is methyl (2R)-2-(chloroamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-(chloroamino)-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-(chloroamino)-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NCl.
What is the InChIKey of methyl (2R)-2-(chloroamino)-4-methylpentanoate?
The InChIKey is NNTTVHWRNCCDOO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-5(2)4-6(9-8)7(10)11-3/h5-6,9H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-(chloroamino)-4-methylpentanoate?
methyl (2R)-2-(chloroamino)-4-methylpentanoate has a molecular weight of 179.65 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(chloroamino)-4-methylpentanoate is sourced from PubChem (CID 59125779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).