tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate

C18H27FN2O3 — CID 118929045

IUPACtert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNC1CCc2ccc(F)cc2C1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-16(22)10-20-15-7-5-12-4-6-14(19)8-13(12)9-15/h4,6,8,15-16,20,22H,5,7,9-11H2,1-3H3,(H,21,23)
InChIKeyRLMLPIROKBXDLS-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate (PubChem CID 118929045) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate
PubChem CID118929045
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNC1CCc2ccc(F)cc2C1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-16(22)10-20-15-7-5-12-4-6-14(19)8-13(12)9-15/h4,6,8,15-16,20,22H,5,7,9-11H2,1-3H3,(H,21,23)
InChIKeyRLMLPIROKBXDLS-UHFFFAOYSA-N
XLogP2.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate (CID 118929045) is tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)CNC1CCc2ccc(F)cc2C1.
What is the InChIKey of tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate?
The InChIKey is RLMLPIROKBXDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-11-16(22)10-20-15-7-5-12-4-6-14(19)8-13(12)9-15/h4,6,8,15-16,20,22H,5,7,9-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate?
tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate has a molecular weight of 338.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 118929045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).