butyl 4-(phenylmethoxycarbonylamino)butanoate

C16H23NO4 — CID 102295168

IUPACbutyl 4-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-2-3-12-20-15(18)10-7-11-17-16(19)21-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,17,19)
InChIKeyROTPJWJNHSXEND-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.04
Rot. Bonds9

About butyl 4-(phenylmethoxycarbonylamino)butanoate

butyl 4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102295168) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is butyl 4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebutyl 4-(phenylmethoxycarbonylamino)butanoate
PubChem CID102295168
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebutyl 4-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-2-3-12-20-15(18)10-7-11-17-16(19)21-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,17,19)
InChIKeyROTPJWJNHSXEND-UHFFFAOYSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.04
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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Related Compounds

2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate
CID 135074599
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl propanoate;butyl propanoate
CID 19966788
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449

Frequently Asked Questions

What is the IUPAC name of butyl 4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of butyl 4-(phenylmethoxycarbonylamino)butanoate (CID 102295168) is butyl 4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for butyl 4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for butyl 4-(phenylmethoxycarbonylamino)butanoate is CCCCOC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of butyl 4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ROTPJWJNHSXEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-12-20-15(18)10-7-11-17-16(19)21-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,17,19).
What are the key properties of butyl 4-(phenylmethoxycarbonylamino)butanoate?
butyl 4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 293.36 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102295168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).