benzyl 6-(phenylmethoxycarbonylamino)hexanoate

C21H25NO4 — CID 91699515

IUPACbenzyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c23-20(25-16-18-10-4-1-5-11-18)14-8-3-9-15-22-21(24)26-17-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,22,24)
InChIKeyKUYDGPRCOWOYRR-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.22
Rot. Bonds10

About benzyl 6-(phenylmethoxycarbonylamino)hexanoate

benzyl 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 91699515) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzyl 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID91699515
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c23-20(25-16-18-10-4-1-5-11-18)14-8-3-9-15-22-21(24)26-17-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,22,24)
InChIKeyKUYDGPRCOWOYRR-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl 6-(phenylmethoxycarbonylamino)hexanoate (CID 91699515) is benzyl 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl 6-(phenylmethoxycarbonylamino)hexanoate is O=C(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is KUYDGPRCOWOYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-20(25-16-18-10-4-1-5-11-18)14-8-3-9-15-22-21(24)26-17-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,22,24).
What are the key properties of benzyl 6-(phenylmethoxycarbonylamino)hexanoate?
benzyl 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 355.43 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 91699515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).