tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate

C12H16N2O5 — CID 170647020

IUPACtert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-12(2,3)19-11(16)13-7-8-4-9(14(17)18)6-10(15)5-8/h4-6,15H,7H2,1-3H3,(H,13,16)
InChIKeyRSPXGCNICWAERP-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate

tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate (PubChem CID 170647020) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
PubChem CID170647020
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nametert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-12(2,3)19-11(16)13-7-8-4-9(14(17)18)6-10(15)5-8/h4-6,15H,7H2,1-3H3,(H,13,16)
InChIKeyRSPXGCNICWAERP-UHFFFAOYSA-N
XLogP2.33
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
CID 138985725
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
CID 157437856
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
CID 126644009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate (CID 170647020) is tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(O)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate?
The InChIKey is RSPXGCNICWAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2,3)19-11(16)13-7-8-4-9(14(17)18)6-10(15)5-8/h4-6,15H,7H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate?
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate has a molecular weight of 268.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 170647020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).