methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate

C12H18ClNO3 — CID 60780311

IUPACmethyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)o1
InChIInChI=1S/C12H18ClNO3/c1-8(2)6-10(12(15)16-3)14-7-9-4-5-11(13)17-9/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyOULAUOXYALCBHA-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate

methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate (PubChem CID 60780311) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
PubChem CID60780311
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)o1
InChIInChI=1S/C12H18ClNO3/c1-8(2)6-10(12(15)16-3)14-7-9-4-5-11(13)17-9/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyOULAUOXYALCBHA-UHFFFAOYSA-N
XLogP2.61
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
(2R)-2-[(5-chlorofuran-2-yl)methylamino]propan-1-ol
CID 93318256
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
CID 62329227
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate (CID 60780311) is methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(Cl)o1.
What is the InChIKey of methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate?
The InChIKey is OULAUOXYALCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-8(2)6-10(12(15)16-3)14-7-9-4-5-11(13)17-9/h4-5,8,10,14H,6-7H2,1-3H3.
What are the key properties of methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate?
methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate has a molecular weight of 259.73 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 60780311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).