cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate

C21H29N3O4 — CID 46892111

IUPACcyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cn1)NO
InChIInChI=1S/C21H29N3O4/c25-19(24-27)11-10-17-9-8-16(14-22-17)15-23-21(12-4-1-5-13-21)20(26)28-18-6-2-3-7-18/h8-11,14,18,23,27H,1-7,12-13,15H2,(H,24,25)/b11-10+
InChIKeyPORPZQBXSFTPNO-ZHACJKMWSA-N
MW387.48 g/mol
LogP2.88
Rot. Bonds7

About cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate

cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate (PubChem CID 46892111) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate
PubChem CID46892111
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namecyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cn1)NO
InChIInChI=1S/C21H29N3O4/c25-19(24-27)11-10-17-9-8-16(14-22-17)15-23-21(12-4-1-5-13-21)20(26)28-18-6-2-3-7-18/h8-11,14,18,23,27H,1-7,12-13,15H2,(H,24,25)/b11-10+
InChIKeyPORPZQBXSFTPNO-ZHACJKMWSA-N
XLogP2.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.88
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 cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate (CID 46892111) is cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cn1)NO.
What is the InChIKey of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate?
The InChIKey is PORPZQBXSFTPNO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(24-27)11-10-17-9-8-16(14-22-17)15-23-21(12-4-1-5-13-21)20(26)28-18-6-2-3-7-18/h8-11,14,18,23,27H,1-7,12-13,15H2,(H,24,25)/b11-10+.
What are the key properties of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate?
cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46892111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).