[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H22N2O4 — CID 31058739

IUPAC[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-14-17(8-5-9-18(14)22(25)26)20(24)21-12-10-16(11-13-21)19(23)15-6-3-2-4-7-15/h2-9,16,19,23H,10-13H2,1H3/t19-/m1/s1
InChIKeyMZSJMFRWJVZRKI-LJQANCHMSA-N
MW354.41 g/mol
LogP3.49
Rot. Bonds4

About [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 31058739) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID31058739
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-14-17(8-5-9-18(14)22(25)26)20(24)21-12-10-16(11-13-21)19(23)15-6-3-2-4-7-15/h2-9,16,19,23H,10-13H2,1H3/t19-/m1/s1
InChIKeyMZSJMFRWJVZRKI-LJQANCHMSA-N
XLogP3.49
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.49
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'}

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 55519862
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56811767
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
(3,5-dimethoxy-4-methylphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 46445696
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 31058739) is [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is MZSJMFRWJVZRKI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-17(8-5-9-18(14)22(25)26)20(24)21-12-10-16(11-13-21)19(23)15-6-3-2-4-7-15/h2-9,16,19,23H,10-13H2,1H3/t19-/m1/s1.
What are the key properties of [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 31058739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).