2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate

C16H27NO3 — CID 122597621

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)ONCC1CC2CCC1C2
InChIInChI=1S/C16H27NO3/c1-4-15(10-19-16(18)11(2)3)20-17-9-14-8-12-5-6-13(14)7-12/h12-15,17H,2,4-10H2,1,3H3
InChIKeyUFLZSMPRMVHFQP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.84
Rot. Bonds8

About 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate

2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate (PubChem CID 122597621) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate
PubChem CID122597621
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)ONCC1CC2CCC1C2
InChIInChI=1S/C16H27NO3/c1-4-15(10-19-16(18)11(2)3)20-17-9-14-8-12-5-6-13(14)7-12/h12-15,17H,2,4-10H2,1,3H3
InChIKeyUFLZSMPRMVHFQP-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-bicyclo[3.2.1]octanylmethylcarbamoyloxy)butyl 2-methylprop-2-enoate
CID 145163151
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 122597632
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutanamide
CID 114290714
2-(2-methylprop-2-enoxy)butyl 2-methylprop-2-enoate
CID 153321870
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)hexanamide
CID 63684003

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate (CID 122597621) is 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)ONCC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate?
The InChIKey is UFLZSMPRMVHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-15(10-19-16(18)11(2)3)20-17-9-14-8-12-5-6-13(14)7-12/h12-15,17H,2,4-10H2,1,3H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate?
2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate has a molecular weight of 281.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylamino)oxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 122597621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).