2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

C18H22N4O5 — CID 23435807

IUPAC2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCN(CC(=O)O)C(=O)O3)CC2)cc1
InChIInChI=1S/C18H22N4O5/c19-15(20)12-1-3-13(4-2-12)16(25)21-8-5-18(6-9-21)7-10-22(11-14(23)24)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,23,24)
InChIKeyUNMTYYNJRSJWQS-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.87
Rot. Bonds4

About 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 23435807) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID23435807
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCN(CC(=O)O)C(=O)O3)CC2)cc1
InChIInChI=1S/C18H22N4O5/c19-15(20)12-1-3-13(4-2-12)16(25)21-8-5-18(6-9-21)7-10-22(11-14(23)24)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,23,24)
InChIKeyUNMTYYNJRSJWQS-UHFFFAOYSA-N
XLogP0.87
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (CID 23435807) is 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCN(CC(=O)O)C(=O)O3)CC2)cc1.
What is the InChIKey of 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is UNMTYYNJRSJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c19-15(20)12-1-3-13(4-2-12)16(25)21-8-5-18(6-9-21)7-10-22(11-14(23)24)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,23,24).
What are the key properties of 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 23435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).