tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate

C15H23N5O3 — CID 142107001

IUPACtert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)Cc1ccc(/C(N)=N/NN)cc1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)18-12(9-21)8-10-4-6-11(7-5-10)13(16)19-20-17/h4-7,9,12,20H,8,17H2,1-3H3,(H2,16,19)(H,18,22)
InChIKeySNNGUUXIWFORSM-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.40
Rot. Bonds6

About tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate (PubChem CID 142107001) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
PubChem CID142107001
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)Cc1ccc(/C(N)=N/NN)cc1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)18-12(9-21)8-10-4-6-11(7-5-10)13(16)19-20-17/h4-7,9,12,20H,8,17H2,1-3H3,(H2,16,19)(H,18,22)
InChIKeySNNGUUXIWFORSM-UHFFFAOYSA-N
XLogP0.40
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
CID 170231767
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate
CID 142107029
tert-butyl N-[(2S)-1-(5-amino-2-pyridinyl)-3-oxopropan-2-yl]carbamate
CID 88578728
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate (CID 142107001) is tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)Cc1ccc(/C(N)=N/NN)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate?
The InChIKey is SNNGUUXIWFORSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)18-12(9-21)8-10-4-6-11(7-5-10)13(16)19-20-17/h4-7,9,12,20H,8,17H2,1-3H3,(H2,16,19)(H,18,22).
What are the key properties of tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142107001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).