[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol

C14H17N3O4 — CID 111913109

IUPAC[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc2oc(CN3CCC(CO)CC3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-9-10-3-5-16(6-4-10)8-14-15-12-7-11(17(19)20)1-2-13(12)21-14/h1-2,7,10,18H,3-6,8-9H2
InChIKeyJHSPDPNSFJPISL-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.94
Rot. Bonds4

About [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol

[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol (PubChem CID 111913109) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
PubChem CID111913109
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc2oc(CN3CCC(CO)CC3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-9-10-3-5-16(6-4-10)8-14-15-12-7-11(17(19)20)1-2-13(12)21-14/h1-2,7,10,18H,3-6,8-9H2
InChIKeyJHSPDPNSFJPISL-UHFFFAOYSA-N
XLogP1.94
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
CID 96830789
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
[1-(6-nitroquinoxalin-2-yl)piperidin-4-yl]methanol
CID 71650059
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130

Frequently Asked Questions

What is the IUPAC name of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol (CID 111913109) is [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol is O=[N+]([O-])c1ccc2oc(CN3CCC(CO)CC3)nc2c1.
What is the InChIKey of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol?
The InChIKey is JHSPDPNSFJPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-9-10-3-5-16(6-4-10)8-14-15-12-7-11(17(19)20)1-2-13(12)21-14/h1-2,7,10,18H,3-6,8-9H2.
What are the key properties of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol?
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol has a molecular weight of 291.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 111913109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).