[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone

C16H20N2O4 — CID 100856645

IUPAC[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC([C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O4/c19-15(11-4-2-1-3-5-11)12-6-8-17(9-7-12)16(20)13-10-14(13)18(21)22/h1-5,12-15,19H,6-10H2/t13-,14-,15+/m1/s1
InChIKeyGYJQTSBVQZWZCD-KFWWJZLASA-N
MW304.35 g/mol
LogP1.62
Rot. Bonds4

About [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone

[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone (PubChem CID 100856645) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
PubChem CID100856645
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC([C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O4/c19-15(11-4-2-1-3-5-11)12-6-8-17(9-7-12)16(20)13-10-14(13)18(21)22/h1-5,12-15,19H,6-10H2/t13-,14-,15+/m1/s1
InChIKeyGYJQTSBVQZWZCD-KFWWJZLASA-N
XLogP1.62
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
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'}

Analyze [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-(3-phenylcyclobutyl)methanone
CID 95587854
[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone
CID 71934432
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86937419
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 110909519
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
4-[(S)-hydroxy(phenyl)methyl]-N-phenylpiperidine-1-carboxamide
CID 51547304
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 110909513
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111459545
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The IUPAC name of [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone (CID 100856645) is [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone.
What is the SMILES notation for [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The canonical SMILES for [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone is O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC([C@@H](O)c2ccccc2)CC1.
What is the InChIKey of [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The InChIKey is GYJQTSBVQZWZCD-KFWWJZLASA-N. The full InChI is InChI=1S/C16H20N2O4/c19-15(11-4-2-1-3-5-11)12-6-8-17(9-7-12)16(20)13-10-14(13)18(21)22/h1-5,12-15,19H,6-10H2/t13-,14-,15+/m1/s1.
What are the key properties of [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone has a molecular weight of 304.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone is sourced from PubChem (CID 100856645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).