1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate

C14H19N3O7 — CID 175352910

IUPAC1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
SMILESO=C(CCCNCc1ccc(CO)c([N+](=O)[O-])c1)ON1OCCO1
InChIInChI=1S/C14H19N3O7/c18-10-12-4-3-11(8-13(12)16(20)21)9-15-5-1-2-14(19)24-17-22-6-7-23-17/h3-4,8,15,18H,1-2,5-7,9-10H2
InChIKeyMADHCWQDQTXOMN-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.59
Rot. Bonds9

About 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate

1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate (PubChem CID 175352910) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate.

Molecular Properties

Compound Name1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
PubChem CID175352910
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
SMILESO=C(CCCNCc1ccc(CO)c([N+](=O)[O-])c1)ON1OCCO1
InChIInChI=1S/C14H19N3O7/c18-10-12-4-3-11(8-13(12)16(20)21)9-15-5-1-2-14(19)24-17-22-6-7-23-17/h3-4,8,15,18H,1-2,5-7,9-10H2
InChIKeyMADHCWQDQTXOMN-UHFFFAOYSA-N
XLogP0.59
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
CID 175492910
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
CID 175103823
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499

Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate?
The IUPAC name of 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate (CID 175352910) is 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate.
What is the SMILES notation for 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate?
The canonical SMILES for 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate is O=C(CCCNCc1ccc(CO)c([N+](=O)[O-])c1)ON1OCCO1.
What is the InChIKey of 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate?
The InChIKey is MADHCWQDQTXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7/c18-10-12-4-3-11(8-13(12)16(20)21)9-15-5-1-2-14(19)24-17-22-6-7-23-17/h3-4,8,15,18H,1-2,5-7,9-10H2.
What are the key properties of 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate?
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate has a molecular weight of 341.32 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate is sourced from PubChem (CID 175352910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).