pentyl (4-phenylbutanoylamino) carbonate

C16H23NO4 — CID 177376023

IUPACpentyl (4-phenylbutanoylamino) carbonate
SMILESCCCCCOC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-2-3-7-13-20-16(19)21-17-15(18)12-8-11-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18)
InChIKeyNFHWNZNBKPKTKS-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.38
Rot. Bonds8

About pentyl (4-phenylbutanoylamino) carbonate

pentyl (4-phenylbutanoylamino) carbonate (PubChem CID 177376023) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is pentyl (4-phenylbutanoylamino) carbonate.

Molecular Properties

Compound Namepentyl (4-phenylbutanoylamino) carbonate
PubChem CID177376023
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namepentyl (4-phenylbutanoylamino) carbonate
SMILESCCCCCOC(=O)ONC(=O)CCCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-2-3-7-13-20-16(19)21-17-15(18)12-8-11-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18)
InChIKeyNFHWNZNBKPKTKS-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 156015435
CID 156015435
CID 156019243
CID 156019243
CID 13836226
CID 13836226
CID 326647
CID 326647
CID 169494390
CID 169494390
CID 177376013
CID 177376013
CID 177376015
CID 177376015
CID 177376018
CID 177376018
CID 177376019
CID 177376019
CID 177376020
CID 177376020
CID 177376021
CID 177376021
CID 177376022
CID 177376022

Frequently Asked Questions

What is the IUPAC name of pentyl (4-phenylbutanoylamino) carbonate?
The IUPAC name of pentyl (4-phenylbutanoylamino) carbonate (CID 177376023) is pentyl (4-phenylbutanoylamino) carbonate.
What is the SMILES notation for pentyl (4-phenylbutanoylamino) carbonate?
The canonical SMILES for pentyl (4-phenylbutanoylamino) carbonate is CCCCCOC(=O)ONC(=O)CCCc1ccccc1.
What is the InChIKey of pentyl (4-phenylbutanoylamino) carbonate?
The InChIKey is NFHWNZNBKPKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-7-13-20-16(19)21-17-15(18)12-8-11-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18).
What are the key properties of pentyl (4-phenylbutanoylamino) carbonate?
pentyl (4-phenylbutanoylamino) carbonate has a molecular weight of 293.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4-phenylbutanoylamino) carbonate is sourced from PubChem (CID 177376023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).