tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate

C18H23F3N2O6 — CID 166556451

IUPACtert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc([N+](=O)[O-])c(O)c(C(F)(F)F)c1)C1CCCC1O
InChIInChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22(12-5-4-6-14(12)24)9-10-7-11(18(19,20)21)15(25)13(8-10)23(27)28/h7-8,12,14,24-25H,4-6,9H2,1-3H3
InChIKeyLKGHHSGEOLBBFX-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 166556451) has the molecular formula C18H23F3N2O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID166556451
Molecular FormulaC18H23F3N2O6
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc([N+](=O)[O-])c(O)c(C(F)(F)F)c1)C1CCCC1O
InChIInChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22(12-5-4-6-14(12)24)9-10-7-11(18(19,20)21)15(25)13(8-10)23(27)28/h7-8,12,14,24-25H,4-6,9H2,1-3H3
InChIKeyLKGHHSGEOLBBFX-UHFFFAOYSA-N
XLogP3.97
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 166556451) is tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc([N+](=O)[O-])c(O)c(C(F)(F)F)c1)C1CCCC1O.
What is the InChIKey of tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LKGHHSGEOLBBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22(12-5-4-6-14(12)24)9-10-7-11(18(19,20)21)15(25)13(8-10)23(27)28/h7-8,12,14,24-25H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 420.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxycyclopentyl)-N-[[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 166556451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).