methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate

C16H27NO3 — CID 90692095

IUPACmethyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate
SMILESCOC(=O)COCC=CC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C
InChIInChI=1S/C16H27NO3/c1-16(2)12-8-11(15(17)13(16)9-12)6-4-5-7-20-10-14(18)19-3/h4-5,11-13,15H,6-10,17H2,1-3H3/t11-,12-,13-,15+/m0/s1
InChIKeySYLBGFFNBCJYLG-PWNZVWSESA-N
MW281.40 g/mol
LogP2.13
Rot. Bonds6

About methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate

methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate (PubChem CID 90692095) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate
PubChem CID90692095
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate
SMILESCOC(=O)COCC=CC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C
InChIInChI=1S/C16H27NO3/c1-16(2)12-8-11(15(17)13(16)9-12)6-4-5-7-20-10-14(18)19-3/h4-5,11-13,15H,6-10,17H2,1-3H3/t11-,12-,13-,15+/m0/s1
InChIKeySYLBGFFNBCJYLG-PWNZVWSESA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,3R,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methanol;hydrochloride
CID 67232742
2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538
(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine
CID 58974255
2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 159007093
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 69033278
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 70301625
2-(2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethyl benzoate
CID 70301627
(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
(1R,2R,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 102130555
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 57096829
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
CID 67871240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate?
The IUPAC name of methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate (CID 90692095) is methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate is COC(=O)COCC=CC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C.
What is the InChIKey of methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate?
The InChIKey is SYLBGFFNBCJYLG-PWNZVWSESA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2)12-8-11(15(17)13(16)9-12)6-4-5-7-20-10-14(18)19-3/h4-5,11-13,15H,6-10,17H2,1-3H3/t11-,12-,13-,15+/m0/s1.
What are the key properties of methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate?
methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate has a molecular weight of 281.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate is sourced from PubChem (CID 90692095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).