(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate

C34H43ClN6O10 — CID 159145922

About (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate (PubChem CID 159145922) has the molecular formula C34H43ClN6O10 and a molecular weight of 731.20 g/mol. Its IUPAC name is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate.

Molecular Properties

• Compound Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate
• PubChem CID: 159145922
• Molecular Formula: C34H43ClN6O10
• Molecular Weight: 731.20 g/mol
• Exact Mass: 730.27
• IUPAC Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate
• SMILES: O=C(Cl)OCCOc1ccccc1.[H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)OCCOc4ccccc4)CC3)C2C(=O)O)C1
• InChI: InChI=1S/C25H34N6O7.C9H9ClO3/c26-23(27)30-8-4-5-17(16-30)15-19-20(22(33)34)31(21(19)32)24(35)28-9-11-29(12-10-28)25(36)38-14-13-37-18-6-2-1-3-7-18;10-9(11)13-7-6-12-8-4-2-1-3-5-8/h1-3,6-7,17,19-20H,4-5,8-16H2,(H3,26,27)(H,33,34);1-5H,6-7H2/t17?,19-,20?;/m1./s1
• InChIKey: KIRFPVCWFBJISY-JOAAGEPPSA-N
• XLogP: 3.29
• TPSA: 205.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.20
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate?

The IUPAC name of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate (CID 159145922) is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate.

What is the SMILES notation for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate?

The canonical SMILES for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate is O=C(Cl)OCCOc1ccccc1.[H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)OCCOc4ccccc4)CC3)C2C(=O)O)C1.

What is the InChIKey of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate?

The InChIKey is KIRFPVCWFBJISY-JOAAGEPPSA-N. The full InChI is InChI=1S/C25H34N6O7.C9H9ClO3/c26-23(27)30-8-4-5-17(16-30)15-19-20(22(33)34)31(21(19)32)24(35)28-9-11-29(12-10-28)25(36)38-14-13-37-18-6-2-1-3-7-18;10-9(11)13-7-6-12-8-4-2-1-3-5-8/h1-3,6-7,17,19-20H,4-5,8-16H2,(H3,26,27)(H,33,34);1-5H,6-7H2/t17?,19-,20?;/m1./s1.

What are the key properties of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate?

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate has a molecular weight of 731.20 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate is sourced from PubChem (CID 159145922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).