N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide

C16H20FN3O4 — CID 71886355

IUPACN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C16H20FN3O4/c17-13-7-10(9-18-16(22)12-8-15(12)20(23)24)1-2-14(13)19-5-3-11(21)4-6-19/h1-2,7,11-12,15,21H,3-6,8-9H2,(H,18,22)
InChIKeyCOKCDDFRKDCDQJ-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.07
Rot. Bonds5

About N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide

N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 71886355) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID71886355
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC NameN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C16H20FN3O4/c17-13-7-10(9-18-16(22)12-8-15(12)20(23)24)1-2-14(13)19-5-3-11(21)4-6-19/h1-2,7,11-12,15,21H,3-6,8-9H2,(H,18,22)
InChIKeyCOKCDDFRKDCDQJ-UHFFFAOYSA-N
XLogP1.07
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 110904323
trans-(1R,2R)-2-(3-chlorophenyl)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95764847
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-methylcyclopropyl)urea
CID 110929833
1-ethyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylurea
CID 110922120
1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea
CID 110900135
trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 124690541
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(1-methylcyclobutyl)urea
CID 109397854
trans-(1S,2S)-2-amino-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 124698857
trans-(1R,2R)-2-amino-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 124700252
2-cyclopentyl-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 87036335
3-fluoro-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 111458172
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea
CID 111336700

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide (CID 71886355) is N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide is O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C1CC1[N+](=O)[O-].
What is the InChIKey of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is COKCDDFRKDCDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c17-13-7-10(9-18-16(22)12-8-15(12)20(23)24)1-2-14(13)19-5-3-11(21)4-6-19/h1-2,7,11-12,15,21H,3-6,8-9H2,(H,18,22).
What are the key properties of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide?
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 71886355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).