benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate

C17H24INO2 — CID 174381196

IUPACbenzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate
SMILESCC1CCN(I)CCC1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24INO2/c1-13-8-10-19(18)11-9-16(13)14(2)17(20)21-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3
InChIKeyNIEKECBIUHWRIM-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.06
Rot. Bonds4

About benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate

benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate (PubChem CID 174381196) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate
PubChem CID174381196
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Namebenzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate
SMILESCC1CCN(I)CCC1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24INO2/c1-13-8-10-19(18)11-9-16(13)14(2)17(20)21-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3
InChIKeyNIEKECBIUHWRIM-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate?
The IUPAC name of benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate (CID 174381196) is benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate.
What is the SMILES notation for benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate?
The canonical SMILES for benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate is CC1CCN(I)CCC1C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate?
The InChIKey is NIEKECBIUHWRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO2/c1-13-8-10-19(18)11-9-16(13)14(2)17(20)21-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3.
What are the key properties of benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate?
benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate has a molecular weight of 401.29 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate is sourced from PubChem (CID 174381196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).