2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate

C15H16BrNO4 — CID 135074598

IUPAC2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate
SMILESO=C(CCC#CBr)OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H16BrNO4/c16-9-5-4-8-14(18)20-11-10-17-15(19)21-12-13-6-2-1-3-7-13/h1-3,6-7H,4,8,10-12H2,(H,17,19)
InChIKeyWJJOIQIKFJSNDS-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.59
Rot. Bonds7

About 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate

2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate (PubChem CID 135074598) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate
PubChem CID135074598
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate
SMILESO=C(CCC#CBr)OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H16BrNO4/c16-9-5-4-8-14(18)20-11-10-17-15(19)21-12-13-6-2-1-3-7-13/h1-3,6-7H,4,8,10-12H2,(H,17,19)
InChIKeyWJJOIQIKFJSNDS-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate
CID 135074599
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
CID 89049973
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate (CID 135074598) is 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate is O=C(CCC#CBr)OCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate?
The InChIKey is WJJOIQIKFJSNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-9-5-4-8-14(18)20-11-10-17-15(19)21-12-13-6-2-1-3-7-13/h1-3,6-7H,4,8,10-12H2,(H,17,19).
What are the key properties of 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate?
2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate has a molecular weight of 354.20 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate is sourced from PubChem (CID 135074598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).