N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide

C15H21N3O4 — CID 97098495

IUPACN-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCC[C@H](NC(C)=O)C1
InChIInChI=1S/C15H21N3O4/c1-11(19)16-13-4-3-7-17(9-13)15-6-5-14(18(20)21)8-12(15)10-22-2/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyCZQCVAASFNKQKP-ZDUSSCGKSA-N
MW307.35 g/mol
LogP1.85
Rot. Bonds5

About N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide

N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide (PubChem CID 97098495) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
PubChem CID97098495
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCC[C@H](NC(C)=O)C1
InChIInChI=1S/C15H21N3O4/c1-11(19)16-13-4-3-7-17(9-13)15-6-5-14(18(20)21)8-12(15)10-22-2/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyCZQCVAASFNKQKP-ZDUSSCGKSA-N
XLogP1.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
CID 71865376
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341416
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
N-[1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]acetamide
CID 60513578
2-(2,4-dimethylphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]morpholine
CID 133341079
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
CID 133418133
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide (CID 97098495) is N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide is COCc1cc([N+](=O)[O-])ccc1N1CCC[C@H](NC(C)=O)C1.
What is the InChIKey of N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide?
The InChIKey is CZQCVAASFNKQKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11(19)16-13-4-3-7-17(9-13)15-6-5-14(18(20)21)8-12(15)10-22-2/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide?
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide has a molecular weight of 307.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 97098495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).