trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol

C16H22N2O3 — CID 124625892

IUPACtrans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H](NC[C@H]1CC[C@H](O)C1)CCC2
InChIInChI=1S/C16H22N2O3/c19-14-7-4-11(8-14)10-17-16-3-1-2-12-5-6-13(18(20)21)9-15(12)16/h5-6,9,11,14,16-17,19H,1-4,7-8,10H2/t11-,14-,16+/m0/s1
InChIKeyMHWNTRDQYGPUCJ-HZUKXOBISA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds4

About trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol

trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol (PubChem CID 124625892) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
PubChem CID124625892
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametrans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H](NC[C@H]1CC[C@H](O)C1)CCC2
InChIInChI=1S/C16H22N2O3/c19-14-7-4-11(8-14)10-17-16-3-1-2-12-5-6-13(18(20)21)9-15(12)16/h5-6,9,11,14,16-17,19H,1-4,7-8,10H2/t11-,14-,16+/m0/s1
InChIKeyMHWNTRDQYGPUCJ-HZUKXOBISA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol (CID 124625892) is trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc2c(c1)[C@H](NC[C@H]1CC[C@H](O)C1)CCC2.
What is the InChIKey of trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol?
The InChIKey is MHWNTRDQYGPUCJ-HZUKXOBISA-N. The full InChI is InChI=1S/C16H22N2O3/c19-14-7-4-11(8-14)10-17-16-3-1-2-12-5-6-13(18(20)21)9-15(12)16/h5-6,9,11,14,16-17,19H,1-4,7-8,10H2/t11-,14-,16+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol?
trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol has a molecular weight of 290.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 124625892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).