tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate

C14H21N3O6 — CID 170832499

IUPACtert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(20)16-7-11(18)12(19)9-6-8(15)4-5-10(9)17(21)22/h4-6,11-12,18-19H,7,15H2,1-3H3,(H,16,20)
InChIKeyOWWCRFFJBOZZKE-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.10
Rot. Bonds5

About tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832499) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832499
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(20)16-7-11(18)12(19)9-6-8(15)4-5-10(9)17(21)22/h4-6,11-12,18-19H,7,15H2,1-3H3,(H,16,20)
InChIKeyOWWCRFFJBOZZKE-UHFFFAOYSA-N
XLogP1.10
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 170832499) is tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is OWWCRFFJBOZZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)23-13(20)16-7-11(18)12(19)9-6-8(15)4-5-10(9)17(21)22/h4-6,11-12,18-19H,7,15H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).