(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C17H27NO2S — CID 98285003

IUPAC(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESC[C@H](NC[C@@H](O)COCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H27NO2S/c1-12(17-8-13-4-5-14(17)7-13)18-9-15(19)10-20-11-16-3-2-6-21-16/h2-3,6,12-15,17-19H,4-5,7-11H2,1H3/t12-,13-,14-,15+,17-/m0/s1
InChIKeyRDPZQLWGYFRVLV-JGFGOLAASA-N
MW309.47 g/mol
LogP3.04
Rot. Bonds8

About (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 98285003) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID98285003
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESC[C@H](NC[C@@H](O)COCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H27NO2S/c1-12(17-8-13-4-5-14(17)7-13)18-9-15(19)10-20-11-16-3-2-6-21-16/h2-3,6,12-15,17-19H,4-5,7-11H2,1H3/t12-,13-,14-,15+,17-/m0/s1
InChIKeyRDPZQLWGYFRVLV-JGFGOLAASA-N
XLogP3.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 4851511
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 60635528
(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 100798877
1-(pentan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634664
2-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]-3-methylbutan-1-ol
CID 79248985
(2R)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768110
(2R)-1-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768112
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 124720750
1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 80721044
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propan-2-ol
CID 60884968

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 98285003) is (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol is C[C@H](NC[C@@H](O)COCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is RDPZQLWGYFRVLV-JGFGOLAASA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12(17-8-13-4-5-14(17)7-13)18-9-15(19)10-20-11-16-3-2-6-21-16/h2-3,6,12-15,17-19H,4-5,7-11H2,1H3/t12-,13-,14-,15+,17-/m0/s1.
What are the key properties of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 309.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 98285003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).