tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate

C16H31N3O4 — CID 158354857

IUPACtert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
SMILES[H]/N=C(\CC)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C16H31N3O4/c1-7-12(17)10-8-9-11-13(14(20)19(5)22-6)18-15(21)23-16(2,3)4/h13,17H,7-11H2,1-6H3,(H,18,21)/b17-12+/t13-/m0/s1
InChIKeyQKUXRERCPATESN-VLURKWGBSA-N
MW329.44 g/mol
LogP2.89
Rot. Bonds9

About tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate

tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate (PubChem CID 158354857) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
PubChem CID158354857
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
SMILES[H]/N=C(\CC)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C16H31N3O4/c1-7-12(17)10-8-9-11-13(14(20)19(5)22-6)18-15(21)23-16(2,3)4/h13,17H,7-11H2,1-6H3,(H,18,21)/b17-12+/t13-/m0/s1
InChIKeyQKUXRERCPATESN-VLURKWGBSA-N
XLogP2.89
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate (CID 158354857) is tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate is [H]/N=C(\CC)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate?
The InChIKey is QKUXRERCPATESN-VLURKWGBSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-7-12(17)10-8-9-11-13(14(20)19(5)22-6)18-15(21)23-16(2,3)4/h13,17H,7-11H2,1-6H3,(H,18,21)/b17-12+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate?
tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate is sourced from PubChem (CID 158354857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).