(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C19H29NOS — CID 141486184

IUPAC(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCOc1cc(C2CC2)c(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)s1
InChIInChI=1S/C19H29NOS/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(21-4)22-17/h9,11-13,15-16,20H,5-8,10H2,1-4H3/t11-,13+,15-,16-/m1/s1
InChIKeyPAKKMBVRORZIGJ-WXYCVUISSA-N
MW319.51 g/mol
LogP4.79
Rot. Bonds5

About (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 141486184) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID141486184
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCOc1cc(C2CC2)c(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)s1
InChIInChI=1S/C19H29NOS/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(21-4)22-17/h9,11-13,15-16,20H,5-8,10H2,1-4H3/t11-,13+,15-,16-/m1/s1
InChIKeyPAKKMBVRORZIGJ-WXYCVUISSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 141486184) is (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is COc1cc(C2CC2)c(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)s1.
What is the InChIKey of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is PAKKMBVRORZIGJ-WXYCVUISSA-N. The full InChI is InChI=1S/C19H29NOS/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(21-4)22-17/h9,11-13,15-16,20H,5-8,10H2,1-4H3/t11-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 319.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 141486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).