methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate

C13H21NO3 — CID 43732325

IUPACmethyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
SMILESCCC(C)C(NCc1ccc(C)o1)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-9(2)12(13(15)16-4)14-8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyBPRLVCLKOWEINW-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate

methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate (PubChem CID 43732325) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
PubChem CID43732325
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
SMILESCCC(C)C(NCc1ccc(C)o1)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-9(2)12(13(15)16-4)14-8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyBPRLVCLKOWEINW-UHFFFAOYSA-N
XLogP2.27
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
CID 43776105
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
(2R)-N,N-dimethyl-2-[(5-methylfuran-2-yl)methylamino]propanamide
CID 93249413
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
CID 115187971
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbutanamide
CID 103699286
methyl 3-methyl-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]butanoate
CID 54917626

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate (CID 43732325) is methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate is CCC(C)C(NCc1ccc(C)o1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate?
The InChIKey is BPRLVCLKOWEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-9(2)12(13(15)16-4)14-8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate?
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate has a molecular weight of 239.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate is sourced from PubChem (CID 43732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).