ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C17H23N5O5 — CID 10948832

IUPACethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1=O
InChIInChI=1S/C17H23N5O5/c1-2-27-14(23)7-9-19-17(25)20-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)21-26/h3-6,13,26H,2,7-10H2,1H3,(H2,18,21)(H2,19,20,25)/t13-/m0/s1
InChIKeyPOAMJLIPTYAAIG-ZDUSSCGKSA-N
MW377.40 g/mol
LogP0.14
Rot. Bonds7

About ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 10948832) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID10948832
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Nameethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1=O
InChIInChI=1S/C17H23N5O5/c1-2-27-14(23)7-9-19-17(25)20-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)21-26/h3-6,13,26H,2,7-10H2,1H3,(H2,18,21)(H2,19,20,25)/t13-/m0/s1
InChIKeyPOAMJLIPTYAAIG-ZDUSSCGKSA-N
XLogP0.14
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 10948832) is ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1=O.
What is the InChIKey of ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is POAMJLIPTYAAIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-2-27-14(23)7-9-19-17(25)20-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)21-26/h3-6,13,26H,2,7-10H2,1H3,(H2,18,21)(H2,19,20,25)/t13-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 377.40 g/mol, XLogP of 0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 10948832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).