tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate

C11H23N5O5 — CID 13245618

IUPACtert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C11H23N5O5/c1-11(2,3)21-10(18)14-8(7-17)5-4-6-13-9(12)15-16(19)20/h8,17H,4-7H2,1-3H3,(H,14,18)(H3,12,13,15)
InChIKeyWMJVFXGVPFUNJZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.25
Rot. Bonds7

About tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate

tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate (PubChem CID 13245618) has the molecular formula C11H23N5O5 and a molecular weight of 305.34 g/mol. Its IUPAC name is tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
PubChem CID13245618
Molecular FormulaC11H23N5O5
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Nametert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C11H23N5O5/c1-11(2,3)21-10(18)14-8(7-17)5-4-6-13-9(12)15-16(19)20/h8,17H,4-7H2,1-3H3,(H,14,18)(H3,12,13,15)
InChIKeyWMJVFXGVPFUNJZ-UHFFFAOYSA-N
XLogP-0.25
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 11178468
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate (CID 13245618) is tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate?
The InChIKey is WMJVFXGVPFUNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O5/c1-11(2,3)21-10(18)14-8(7-17)5-4-6-13-9(12)15-16(19)20/h8,17H,4-7H2,1-3H3,(H,14,18)(H3,12,13,15).
What are the key properties of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate?
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate has a molecular weight of 305.34 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 13245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).