methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate

C17H29NO2 — CID 57028260

IUPACmethyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@]1(N)CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H29NO2/c1-16(2)13-9-11-17(18,14(16)12-13)10-7-5-4-6-8-15(19)20-3/h5,7,13-14H,4,6,8-12,18H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyDYFZDDOXCMWIOS-JKIFEVAISA-N
MW279.42 g/mol
LogP3.43
Rot. Bonds6

About methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate

methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate (PubChem CID 57028260) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate
PubChem CID57028260
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namemethyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@]1(N)CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H29NO2/c1-16(2)13-9-11-17(18,14(16)12-13)10-7-5-4-6-8-15(19)20-3/h5,7,13-14H,4,6,8-12,18H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyDYFZDDOXCMWIOS-JKIFEVAISA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate
CID 121220584
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
dimethyl (E)-non-3-enedioate
CID 14690983
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid
CID 66993929
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
CID 143217033
methyl (5Z,8E)-9-iodonona-5,8-dienoate
CID 14464864
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-chlorohept-5-enoate
CID 54573393
dimethyl (E)-hexacos-3-enedioate
CID 118195406

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate (CID 57028260) is methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate is COC(=O)CCCC=CC[C@@]1(N)CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The InChIKey is DYFZDDOXCMWIOS-JKIFEVAISA-N. The full InChI is InChI=1S/C17H29NO2/c1-16(2)13-9-11-17(18,14(16)12-13)10-7-5-4-6-8-15(19)20-3/h5,7,13-14H,4,6,8-12,18H2,1-3H3/t13-,14+,17-/m1/s1.
What are the key properties of methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate?
methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate has a molecular weight of 279.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,5R)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 57028260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).