methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride

C14H19ClN2O6 — CID 175492877

IUPACmethyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
SMILESCOC(=O)CCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H18N2O6.ClH/c1-22-14(19)4-2-3-13(18)15-8-10-5-6-11(9-17)12(7-10)16(20)21;/h5-7,17H,2-4,8-9H2,1H3,(H,15,18);1H
InChIKeyACTMMNJXYDGPPK-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.47
Rot. Bonds8

About methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride

methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride (PubChem CID 175492877) has the molecular formula C14H19ClN2O6 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
PubChem CID175492877
Molecular FormulaC14H19ClN2O6
Molecular Weight346.77 g/mol
Exact Mass346.09
IUPAC Namemethyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
SMILESCOC(=O)CCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H18N2O6.ClH/c1-22-14(19)4-2-3-13(18)15-8-10-5-6-11(9-17)12(7-10)16(20)21;/h5-7,17H,2-4,8-9H2,1H3,(H,15,18);1H
InChIKeyACTMMNJXYDGPPK-UHFFFAOYSA-N
XLogP1.47
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
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

3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499
1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
CID 175103420
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride?
The IUPAC name of methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride (CID 175492877) is methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride is COC(=O)CCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride?
The InChIKey is ACTMMNJXYDGPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6.ClH/c1-22-14(19)4-2-3-13(18)15-8-10-5-6-11(9-17)12(7-10)16(20)21;/h5-7,17H,2-4,8-9H2,1H3,(H,15,18);1H.
What are the key properties of methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride?
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride has a molecular weight of 346.77 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175492877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).