benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate

C18H19N3O7 — CID 171856826

IUPACbenzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESNC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7/c19-17(24)13-6-12(7-14(8-13)21(26)27)16(23)15(22)9-20-18(25)28-10-11-4-2-1-3-5-11/h1-8,15-16,22-23H,9-10H2,(H2,19,24)(H,20,25)
InChIKeySPMKUZHPHCJTNB-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.01
Rot. Bonds8

About benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856826) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856826
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Namebenzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESNC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7/c19-17(24)13-6-12(7-14(8-13)21(26)27)16(23)15(22)9-20-18(25)28-10-11-4-2-1-3-5-11/h1-8,15-16,22-23H,9-10H2,(H2,19,24)(H,20,25)
InChIKeySPMKUZHPHCJTNB-UHFFFAOYSA-N
XLogP1.01
TPSA165.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856289
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 171856826) is benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate is NC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is SPMKUZHPHCJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c19-17(24)13-6-12(7-14(8-13)21(26)27)16(23)15(22)9-20-18(25)28-10-11-4-2-1-3-5-11/h1-8,15-16,22-23H,9-10H2,(H2,19,24)(H,20,25).
What are the key properties of benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 389.36 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).