[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate

C15H21NO5 — CID 150090664

IUPAC[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
SMILESCCCCOC(=O)Nc1cccc(OC)c1OC(=O)CC
InChIInChI=1S/C15H21NO5/c1-4-6-10-20-15(18)16-11-8-7-9-12(19-3)14(11)21-13(17)5-2/h7-9H,4-6,10H2,1-3H3,(H,16,18)
InChIKeyDTDQDSSIJUSBAH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.36
Rot. Bonds7

About [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate

[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate (PubChem CID 150090664) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
PubChem CID150090664
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
SMILESCCCCOC(=O)Nc1cccc(OC)c1OC(=O)CC
InChIInChI=1S/C15H21NO5/c1-4-6-10-20-15(18)16-11-8-7-9-12(19-3)14(11)21-13(17)5-2/h7-9H,4-6,10H2,1-3H3,(H,16,18)
InChIKeyDTDQDSSIJUSBAH-UHFFFAOYSA-N
XLogP3.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
CID 86204036
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692

Frequently Asked Questions

What is the IUPAC name of [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate?
The IUPAC name of [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate (CID 150090664) is [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate.
What is the SMILES notation for [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate?
The canonical SMILES for [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate is CCCCOC(=O)Nc1cccc(OC)c1OC(=O)CC.
What is the InChIKey of [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate?
The InChIKey is DTDQDSSIJUSBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-6-10-20-15(18)16-11-8-7-9-12(19-3)14(11)21-13(17)5-2/h7-9H,4-6,10H2,1-3H3,(H,16,18).
What are the key properties of [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate?
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate has a molecular weight of 295.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate is sourced from PubChem (CID 150090664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).