tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate

C18H27FN2O3 — CID 156505867

IUPACtert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C18H27FN2O3/c1-17(2,3)24-16(22)12-18(23)7-4-9-21(10-8-18)15-6-5-13(20)11-14(15)19/h5-6,11,23H,4,7-10,12,20H2,1-3H3
InChIKeySMTVAZFTIDRLQE-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate

tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate (PubChem CID 156505867) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
PubChem CID156505867
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C18H27FN2O3/c1-17(2,3)24-16(22)12-18(23)7-4-9-21(10-8-18)15-6-5-13(20)11-14(15)19/h5-6,11,23H,4,7-10,12,20H2,1-3H3
InChIKeySMTVAZFTIDRLQE-UHFFFAOYSA-N
XLogP2.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate (CID 156505867) is tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate?
The InChIKey is SMTVAZFTIDRLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-17(2,3)24-16(22)12-18(23)7-4-9-21(10-8-18)15-6-5-13(20)11-14(15)19/h5-6,11,23H,4,7-10,12,20H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate?
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate has a molecular weight of 338.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate is sourced from PubChem (CID 156505867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).