tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

C20H30FN3O5 — CID 144589514

IUPACtert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](CO)CO1
InChIInChI=1S/C20H30FN3O5/c1-20(2,3)29-19(27)23-10-18(26)24-17-6-4-5-16(21)15(17)8-7-14-9-22-13(11-25)12-28-14/h4-6,13-14,22,25H,7-12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14-/m1/s1
InChIKeyABRONOBZYDDNQN-ZIAGYGMSSA-N
MW411.47 g/mol
LogP1.57
Rot. Bonds7

About tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 144589514) has the molecular formula C20H30FN3O5 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
PubChem CID144589514
Molecular FormulaC20H30FN3O5
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](CO)CO1
InChIInChI=1S/C20H30FN3O5/c1-20(2,3)29-19(27)23-10-18(26)24-17-6-4-5-16(21)15(17)8-7-14-9-22-13(11-25)12-28-14/h4-6,13-14,22,25H,7-12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14-/m1/s1
InChIKeyABRONOBZYDDNQN-ZIAGYGMSSA-N
XLogP1.57
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (CID 144589514) is tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](CO)CO1.
What is the InChIKey of tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is ABRONOBZYDDNQN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H30FN3O5/c1-20(2,3)29-19(27)23-10-18(26)24-17-6-4-5-16(21)15(17)8-7-14-9-22-13(11-25)12-28-14/h4-6,13-14,22,25H,7-12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 411.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 144589514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).