tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate

C16H29FN2O5 — CID 88692273

IUPACtert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O5/c1-15(2,3)23-13(21)18-10-12(20)8-7-11(9-17)19-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyNBJNVZBAGLOGEL-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate

tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate (PubChem CID 88692273) has the molecular formula C16H29FN2O5 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate
PubChem CID88692273
Molecular FormulaC16H29FN2O5
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC Nametert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O5/c1-15(2,3)23-13(21)18-10-12(20)8-7-11(9-17)19-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyNBJNVZBAGLOGEL-UHFFFAOYSA-N
XLogP2.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 169119163
tert-butyl N-(3,3-difluoro-2-oxopropyl)carbamate
CID 105462603
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate (CID 88692273) is tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(=O)CCC(CF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate?
The InChIKey is NBJNVZBAGLOGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O5/c1-15(2,3)23-13(21)18-10-12(20)8-7-11(9-17)19-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate?
tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate has a molecular weight of 348.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate is sourced from PubChem (CID 88692273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).