[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid

C18H24N4O5 — CID 173162300

IUPAC[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(C3CCOCC3)C2)nc1)NO
InChIInChI=1S/C18H24N4O5/c23-17(20-26)4-2-13-1-3-16(19-11-13)22(18(24)25)15-5-8-21(12-15)14-6-9-27-10-7-14/h1-4,11,14-15,26H,5-10,12H2,(H,20,23)(H,24,25)/t15-/m1/s1
InChIKeyAHRURKKKWXFMOY-OAHLLOKOSA-N
MW376.41 g/mol
LogP1.34
Rot. Bonds5

About [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid

[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 173162300) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID173162300
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(C3CCOCC3)C2)nc1)NO
InChIInChI=1S/C18H24N4O5/c23-17(20-26)4-2-13-1-3-16(19-11-13)22(18(24)25)15-5-8-21(12-15)14-6-9-27-10-7-14/h1-4,11,14-15,26H,5-10,12H2,(H,20,23)(H,24,25)/t15-/m1/s1
InChIKeyAHRURKKKWXFMOY-OAHLLOKOSA-N
XLogP1.34
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 90929428
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 140500643
(E)-3-[6-[[(3R)-1-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 173125053
[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 173125221
[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 90914348
(E)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87638278
(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
CID 126742876
(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637327
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772

Frequently Asked Questions

What is the IUPAC name of [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid (CID 173162300) is [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid is O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(C3CCOCC3)C2)nc1)NO.
What is the InChIKey of [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is AHRURKKKWXFMOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O5/c23-17(20-26)4-2-13-1-3-16(19-11-13)22(18(24)25)15-5-8-21(12-15)14-6-9-27-10-7-14/h1-4,11,14-15,26H,5-10,12H2,(H,20,23)(H,24,25)/t15-/m1/s1.
What are the key properties of [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid?
[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 376.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 173162300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).