methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate

C23H35NO2 — CID 90342795

IUPACmethyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate
SMILESCCCCCCC1CCc2cc(C3CCC(N)(C(=O)OC)C3)ccc2C1
InChIInChI=1S/C23H35NO2/c1-3-4-5-6-7-17-8-9-19-15-20(11-10-18(19)14-17)21-12-13-23(24,16-21)22(25)26-2/h10-11,15,17,21H,3-9,12-14,16,24H2,1-2H3
InChIKeyVYMRLVTXKZJSLY-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.90
Rot. Bonds7

About methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate

methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate (PubChem CID 90342795) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate
PubChem CID90342795
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Namemethyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate
SMILESCCCCCCC1CCc2cc(C3CCC(N)(C(=O)OC)C3)ccc2C1
InChIInChI=1S/C23H35NO2/c1-3-4-5-6-7-17-8-9-19-15-20(11-10-18(19)14-17)21-12-13-23(24,16-21)22(25)26-2/h10-11,15,17,21H,3-9,12-14,16,24H2,1-2H3
InChIKeyVYMRLVTXKZJSLY-UHFFFAOYSA-N
XLogP4.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate (CID 90342795) is methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate is CCCCCCC1CCc2cc(C3CCC(N)(C(=O)OC)C3)ccc2C1.
What is the InChIKey of methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate?
The InChIKey is VYMRLVTXKZJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-3-4-5-6-7-17-8-9-19-15-20(11-10-18(19)14-17)21-12-13-23(24,16-21)22(25)26-2/h10-11,15,17,21H,3-9,12-14,16,24H2,1-2H3.
What are the key properties of methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate?
methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 90342795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).