methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate

C16H21NO4 — CID 37275976

IUPACmethyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO4/c1-10(2)8-13(16(19)20-3)17-15(18)12-4-5-14-11(9-12)6-7-21-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyRIBCPWLGAUQDOC-CYBMUJFWSA-N
MW291.35 g/mol
LogP1.94
Rot. Bonds5

About methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate

methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate (PubChem CID 37275976) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate
PubChem CID37275976
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO4/c1-10(2)8-13(16(19)20-3)17-15(18)12-4-5-14-11(9-12)6-7-21-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyRIBCPWLGAUQDOC-CYBMUJFWSA-N
XLogP1.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-(Propan-2-yloxy)phenyl)formamido)acetic acid
CID 870166
4-Ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2850672
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 25218672
(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
Benzamide, N-tetrahydrofurfuryl-4-methoxy-
CID 532275
N-cyclooctyl-4-ethoxybenzamide
CID 3267472
N5-(tert-butyl)-2,3-dihydrobenzo[b]furan-5-carboxamide
CID 2821709
2-{[(2-Methoxy-1-methylethyl)amino]carbonyl}phenyl acetate
CID 2905306
2-fluorobenzyl N-(4-methoxybenzoyl)glycinate
CID 1242129
Methyl 4-[[2-[(4-methoxybenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2383271
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 2435201

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate (CID 37275976) is methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate?
The InChIKey is RIBCPWLGAUQDOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)8-13(16(19)20-3)17-15(18)12-4-5-14-11(9-12)6-7-21-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate?
methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate has a molecular weight of 291.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 37275976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).