tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C16H25N3O4 — CID 56933869

IUPACtert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccco1
InChIInChI=1S/C16H25N3O4/c1-11(2)9-13(18-15(21)23-16(3,4)5)14(20)19-17-10-12-7-6-8-22-12/h6-8,10-11,13H,9H2,1-5H3,(H,18,21)(H,19,20)/b17-10+/t13-/m0/s1
InChIKeyKBWVVHWOYSLGDC-VZWMTCDZSA-N
MW323.39 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56933869) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56933869
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccco1
InChIInChI=1S/C16H25N3O4/c1-11(2)9-13(18-15(21)23-16(3,4)5)14(20)19-17-10-12-7-6-8-22-12/h6-8,10-11,13H,9H2,1-5H3,(H,18,21)(H,19,20)/b17-10+/t13-/m0/s1
InChIKeyKBWVVHWOYSLGDC-VZWMTCDZSA-N
XLogP2.67
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
CID 14303212
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 56933869) is tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccco1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KBWVVHWOYSLGDC-VZWMTCDZSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(2)9-13(18-15(21)23-16(3,4)5)14(20)19-17-10-12-7-6-8-22-12/h6-8,10-11,13H,9H2,1-5H3,(H,18,21)(H,19,20)/b17-10+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56933869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).