tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C17H26N2O7 — CID 171885777

IUPACtert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O7/c1-5-25-14-7-6-11(19(23)24)10-12(14)15(21)13(20)8-9-18-16(22)26-17(2,3)4/h6-7,10,13,15,20-21H,5,8-9H2,1-4H3,(H,18,22)
InChIKeyMMJZOWWJBWTHGO-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.30
Rot. Bonds8

About tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885777) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885777
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O7/c1-5-25-14-7-6-11(19(23)24)10-12(14)15(21)13(20)8-9-18-16(22)26-17(2,3)4/h6-7,10,13,15,20-21H,5,8-9H2,1-4H3,(H,18,22)
InChIKeyMMJZOWWJBWTHGO-UHFFFAOYSA-N
XLogP2.30
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
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

tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171885777) is tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate is CCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is MMJZOWWJBWTHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-5-25-14-7-6-11(19(23)24)10-12(14)15(21)13(20)8-9-18-16(22)26-17(2,3)4/h6-7,10,13,15,20-21H,5,8-9H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 370.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).