methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate

C12H17ClN2O2 — CID 79840523

IUPACmethyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(2)6-11(12(16)17-3)15-10-4-5-14-7-9(10)13/h4-5,7-8,11H,6H2,1-3H3,(H,14,15)
InChIKeyAVLLRMQPZCFKRO-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate

methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate (PubChem CID 79840523) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate
PubChem CID79840523
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(2)6-11(12(16)17-3)15-10-4-5-14-7-9(10)13/h4-5,7-8,11H,6H2,1-3H3,(H,14,15)
InChIKeyAVLLRMQPZCFKRO-UHFFFAOYSA-N
XLogP2.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-pyridinyl)amino]propan-1-ol
CID 79838859
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
3-[(3-chloro-4-pyridinyl)amino]butan-2-ol
CID 126992331
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
CID 62006597
methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
CID 115624202
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl (2R)-2-[(6-chloropyridine-3-carbonyl)amino]-4-methylpentanoate
CID 51681559
methyl (2R)-2-amino-2-(3-chloro-4-pyridinyl)acetate
CID 130613043
(2S)-4-methyl-2-(1,6-naphthyridin-4-ylamino)pentanoic acid
CID 120964573
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
methyl 4-methyl-2-[(3-methyl-2-pyridinyl)amino]pentanoate
CID 62254768

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate (CID 79840523) is methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccncc1Cl.
What is the InChIKey of methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate?
The InChIKey is AVLLRMQPZCFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(2)6-11(12(16)17-3)15-10-4-5-14-7-9(10)13/h4-5,7-8,11H,6H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate?
methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate has a molecular weight of 256.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate is sourced from PubChem (CID 79840523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).