tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate

C18H25FN2O5 — CID 156505557

IUPACtert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H25FN2O5/c1-17(2,3)26-16(22)12-18(23)7-4-9-20(10-8-18)15-6-5-13(21(24)25)11-14(15)19/h5-6,11,23H,4,7-10,12H2,1-3H3
InChIKeySLPWKYZVUGMNJW-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate

tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate (PubChem CID 156505557) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate
PubChem CID156505557
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Nametert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H25FN2O5/c1-17(2,3)26-16(22)12-18(23)7-4-9-20(10-8-18)15-6-5-13(21(24)25)11-14(15)19/h5-6,11,23H,4,7-10,12H2,1-3H3
InChIKeySLPWKYZVUGMNJW-UHFFFAOYSA-N
XLogP3.19
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate (CID 156505557) is tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate?
The InChIKey is SLPWKYZVUGMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-17(2,3)26-16(22)12-18(23)7-4-9-20(10-8-18)15-6-5-13(21(24)25)11-14(15)19/h5-6,11,23H,4,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate?
tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate has a molecular weight of 368.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-fluoro-4-nitrophenyl)-4-hydroxyazepan-4-yl]acetate is sourced from PubChem (CID 156505557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).