tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C17H32N2O3 — CID 142133698

IUPACtert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCCCC1
InChIInChI=1S/C17H32N2O3/c1-13(2)14(18-16(21)22-17(3,4)5)15(20)19-11-9-7-6-8-10-12-19/h13-14H,6-12H2,1-5H3,(H,18,21)
InChIKeyRVLDRCBNPFTUSX-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 142133698) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID142133698
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCCCC1
InChIInChI=1S/C17H32N2O3/c1-13(2)14(18-16(21)22-17(3,4)5)15(20)19-11-9-7-6-8-10-12-19/h13-14H,6-12H2,1-5H3,(H,18,21)
InChIKeyRVLDRCBNPFTUSX-UHFFFAOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
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3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
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but-2-en-2-yl N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 142133698) is tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCCCC1.
What is the InChIKey of tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RVLDRCBNPFTUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13(2)14(18-16(21)22-17(3,4)5)15(20)19-11-9-7-6-8-10-12-19/h13-14H,6-12H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142133698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).