methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate

C18H23NO5 — CID 66772804

IUPACmethyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
SMILESCCCC[C@@H](NC(=O)C1=COC(Cc2ccccc2)O1)C(=O)OC
InChIInChI=1S/C18H23NO5/c1-3-4-10-14(18(21)22-2)19-17(20)15-12-23-16(24-15)11-13-8-6-5-7-9-13/h5-9,12,14,16H,3-4,10-11H2,1-2H3,(H,19,20)/t14-,16?/m1/s1
InChIKeyKXBGYDIRWQTXQP-IURRXHLWSA-N
MW333.38 g/mol
LogP2.29
Rot. Bonds8

About methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate

methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate (PubChem CID 66772804) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
PubChem CID66772804
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
SMILESCCCC[C@@H](NC(=O)C1=COC(Cc2ccccc2)O1)C(=O)OC
InChIInChI=1S/C18H23NO5/c1-3-4-10-14(18(21)22-2)19-17(20)15-12-23-16(24-15)11-13-8-6-5-7-9-13/h5-9,12,14,16H,3-4,10-11H2,1-2H3,(H,19,20)/t14-,16?/m1/s1
InChIKeyKXBGYDIRWQTXQP-IURRXHLWSA-N
XLogP2.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate?
The IUPAC name of methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate (CID 66772804) is methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate?
The canonical SMILES for methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate is CCCC[C@@H](NC(=O)C1=COC(Cc2ccccc2)O1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate?
The InChIKey is KXBGYDIRWQTXQP-IURRXHLWSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-4-10-14(18(21)22-2)19-17(20)15-12-23-16(24-15)11-13-8-6-5-7-9-13/h5-9,12,14,16H,3-4,10-11H2,1-2H3,(H,19,20)/t14-,16?/m1/s1.
What are the key properties of methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate?
methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate has a molecular weight of 333.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate is sourced from PubChem (CID 66772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).