6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol

C20H31NO2 — CID 118877588

IUPAC6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCCCCC1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1O
InChIInChI=1S/C20H31NO2/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-20(21,12-17)13-22/h7-8,11,14,17,19,22-23H,2-6,9-10,12-13,21H2,1H3/t14?,17-,19?,20+/m0/s1
InChIKeyRXKDANIXLDVWCR-TVXOJQFASA-N
MW317.47 g/mol
LogP3.43
Rot. Bonds5

About 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol

6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 118877588) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID118877588
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCCCCC1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1O
InChIInChI=1S/C20H31NO2/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-20(21,12-17)13-22/h7-8,11,14,17,19,22-23H,2-6,9-10,12-13,21H2,1H3/t14?,17-,19?,20+/m0/s1
InChIKeyRXKDANIXLDVWCR-TVXOJQFASA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol (CID 118877588) is 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol is CCCCC1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1O.
What is the InChIKey of 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is RXKDANIXLDVWCR-TVXOJQFASA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-20(21,12-17)13-22/h7-8,11,14,17,19,22-23H,2-6,9-10,12-13,21H2,1H3/t14?,17-,19?,20+/m0/s1.
What are the key properties of 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol?
6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 317.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 118877588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).