tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate

C18H27FN2O4 — CID 163293047

IUPACtert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1CO
InChIInChI=1S/C18H27FN2O4/c1-6-11(2)15(21-17(24)25-18(3,4)5)16(23)20-14-8-7-13(19)9-12(14)10-22/h7-9,11,15,22H,6,10H2,1-5H3,(H,20,23)(H,21,24)/t11-,15-/m0/s1
InChIKeyQGTLTKVSMWPLKT-NHYWBVRUSA-N
MW354.42 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 163293047) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID163293047
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Nametert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1CO
InChIInChI=1S/C18H27FN2O4/c1-6-11(2)15(21-17(24)25-18(3,4)5)16(23)20-14-8-7-13(19)9-12(14)10-22/h7-9,11,15,22H,6,10H2,1-5H3,(H,20,23)(H,21,24)/t11-,15-/m0/s1
InChIKeyQGTLTKVSMWPLKT-NHYWBVRUSA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 163293047) is tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1CO.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QGTLTKVSMWPLKT-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-6-11(2)15(21-17(24)25-18(3,4)5)16(23)20-14-8-7-13(19)9-12(14)10-22/h7-9,11,15,22H,6,10H2,1-5H3,(H,20,23)(H,21,24)/t11-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 354.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 163293047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).