methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate

C14H21NO4 — CID 115188077

IUPACmethyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1ccc(C)o1)C(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)12(14(17)18-5)13(16)15(4)8-11-7-6-10(3)19-11/h6-7,9,12H,8H2,1-5H3
InChIKeyDMPNEOXIKVYBMS-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate

methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate (PubChem CID 115188077) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate
PubChem CID115188077
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1ccc(C)o1)C(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)12(14(17)18-5)13(16)15(4)8-11-7-6-10(3)19-11/h6-7,9,12H,8H2,1-5H3
InChIKeyDMPNEOXIKVYBMS-UHFFFAOYSA-N
XLogP1.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
3-amino-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide;hydrochloride
CID 120504472
2-amino-N,3,3-trimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 76893225
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
CID 115188071
2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 43650292
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
4-amino-3-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide;hydrochloride
CID 120597638
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-phenylsulfanylpropanamide
CID 78768708
2-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 55208257
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate (CID 115188077) is methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate is COC(=O)C(C(=O)N(C)Cc1ccc(C)o1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate?
The InChIKey is DMPNEOXIKVYBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)12(14(17)18-5)13(16)15(4)8-11-7-6-10(3)19-11/h6-7,9,12H,8H2,1-5H3.
What are the key properties of methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate?
methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate has a molecular weight of 267.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate is sourced from PubChem (CID 115188077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).