[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine

C15H27NO3 — CID 69176301

IUPAC[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine
SMILESC[C@H]1CC(CN)(CC23OCC(C)(CO2)CO3)C[C@@H]1C
InChIInChI=1S/C15H27NO3/c1-11-4-14(7-16,5-12(11)2)6-15-17-8-13(3,9-18-15)10-19-15/h11-12H,4-10,16H2,1-3H3/t11-,12-,13?,15?/m0/s1
InChIKeyGVRDBKITRMYNDU-YKQCJFHZSA-N
MW269.38 g/mol
LogP2.12
Rot. Bonds3

About [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine

[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine (PubChem CID 69176301) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine.

Molecular Properties

Compound Name[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine
PubChem CID69176301
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine
SMILESC[C@H]1CC(CN)(CC23OCC(C)(CO2)CO3)C[C@@H]1C
InChIInChI=1S/C15H27NO3/c1-11-4-14(7-16,5-12(11)2)6-15-17-8-13(3,9-18-15)10-19-15/h11-12H,4-10,16H2,1-3H3/t11-,12-,13?,15?/m0/s1
InChIKeyGVRDBKITRMYNDU-YKQCJFHZSA-N
XLogP2.12
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine?
The IUPAC name of [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine (CID 69176301) is [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine.
What is the SMILES notation for [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine?
The canonical SMILES for [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine is C[C@H]1CC(CN)(CC23OCC(C)(CO2)CO3)C[C@@H]1C.
What is the InChIKey of [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine?
The InChIKey is GVRDBKITRMYNDU-YKQCJFHZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11-4-14(7-16,5-12(11)2)6-15-17-8-13(3,9-18-15)10-19-15/h11-12H,4-10,16H2,1-3H3/t11-,12-,13?,15?/m0/s1.
What are the key properties of [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine?
[(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine has a molecular weight of 269.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dimethyl-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]cyclopentyl]methanamine is sourced from PubChem (CID 69176301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).