3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate

C17H20BrNO4 — CID 135074599

IUPAC3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate
SMILESO=C(CCCC#CBr)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H20BrNO4/c18-11-6-2-5-10-16(20)22-13-7-12-19-17(21)23-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5,7,10,12-14H2,(H,19,21)
InChIKeyIBVIYWBVFHOVOQ-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.37
Rot. Bonds9

About 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate

3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate (PubChem CID 135074599) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate
PubChem CID135074599
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate
SMILESO=C(CCCC#CBr)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H20BrNO4/c18-11-6-2-5-10-16(20)22-13-7-12-19-17(21)23-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5,7,10,12-14H2,(H,19,21)
InChIKeyIBVIYWBVFHOVOQ-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.37
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

2-(phenylmethoxycarbonylamino)ethyl 5-bromopent-4-ynoate
CID 135074598
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-bromooctyl)carbamate
CID 86200547
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
CID 129396366
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-(3-thiocyanatopropyl)carbamate
CID 12015336
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate?
The IUPAC name of 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate (CID 135074599) is 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate is O=C(CCCC#CBr)OCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate?
The InChIKey is IBVIYWBVFHOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c18-11-6-2-5-10-16(20)22-13-7-12-19-17(21)23-14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5,7,10,12-14H2,(H,19,21).
What are the key properties of 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate?
3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate has a molecular weight of 382.25 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)propyl 6-bromohex-5-ynoate is sourced from PubChem (CID 135074599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).