tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate

C16H26N4O4 — CID 163953642

IUPACtert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate
SMILESCCC/C=C/C(NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H26N4O4/c1-5-6-7-8-11(18-15(23)24-16(2,3)4)13(21)14(22)19-12-9-10-17-20-12/h7-11,13,21H,5-6H2,1-4H3,(H,18,23)(H2,17,19,20,22)/b8-7+/t11?,13-/m0/s1
InChIKeySBMOUGFSCHXFNP-XHJCKFLWSA-N
MW338.41 g/mol
LogP1.96
Rot. Bonds7

About tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate

tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate (PubChem CID 163953642) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate
PubChem CID163953642
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate
SMILESCCC/C=C/C(NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H26N4O4/c1-5-6-7-8-11(18-15(23)24-16(2,3)4)13(21)14(22)19-12-9-10-17-20-12/h7-11,13,21H,5-6H2,1-4H3,(H,18,23)(H2,17,19,20,22)/b8-7+/t11?,13-/m0/s1
InChIKeySBMOUGFSCHXFNP-XHJCKFLWSA-N
XLogP1.96
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-propyl-N-(1H-pyrazol-5-yl)pentanamide
CID 115532341
2-ethyl-N-(1H-pyrazol-5-yl)hexanamide
CID 61393178
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
CID 165439876
S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate
CID 134567525
2,2-dichloro-N-(1H-pyrazol-5-yl)propanamide
CID 126995468
2-acetamido-N-(1H-pyrazol-5-yl)propanamide
CID 61393558
[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 158788890
tert-butyl N-[3-(1H-pyrazol-5-ylmethylamino)cyclopentyl]carbamate
CID 79462025
tert-butyl N-[2-(1H-pyrazol-5-ylmethylamino)butyl]carbamate
CID 107251255
2-azido-N-(1H-pyrazol-5-yl)propanamide
CID 57031740
2-amino-N-[2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]pentanamide
CID 119878696
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate (CID 163953642) is tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate is CCC/C=C/C(NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate?
The InChIKey is SBMOUGFSCHXFNP-XHJCKFLWSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-6-7-8-11(18-15(23)24-16(2,3)4)13(21)14(22)19-12-9-10-17-20-12/h7-11,13,21H,5-6H2,1-4H3,(H,18,23)(H2,17,19,20,22)/b8-7+/t11?,13-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate?
tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)oct-4-en-3-yl]carbamate is sourced from PubChem (CID 163953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).