(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate

C19H27N3O4 — CID 46891980

IUPAC(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate
SMILESCC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1
InChIInChI=1S/C19H27N3O4/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23)/b9-7+
InChIKeyRFWOPHUHHKTDLQ-VQHVLOKHSA-N
MW361.44 g/mol
LogP2.20
Rot. Bonds7

About (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate

(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate (PubChem CID 46891980) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate.

Molecular Properties

Compound Name(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate
PubChem CID46891980
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate
SMILESCC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1
InChIInChI=1S/C19H27N3O4/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23)/b9-7+
InChIKeyRFWOPHUHHKTDLQ-VQHVLOKHSA-N
XLogP2.20
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate?
The IUPAC name of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate (CID 46891980) is (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate.
What is the SMILES notation for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate?
The canonical SMILES for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate is CC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1.
What is the InChIKey of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate?
The InChIKey is RFWOPHUHHKTDLQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23)/b9-7+.
What are the key properties of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate?
(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate has a molecular weight of 361.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate is sourced from PubChem (CID 46891980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).