disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid

C33H45ClN2Na2O13 — CID 159488111

IUPACdisodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESO=C(Cl)OCc1ccccc1.O=C(O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CCCNC1.O=CO[O-].OC1CCCO1.[H-].[Na+].[Na+]
InChIInChI=1S/C14H17NO4.C8H7ClO2.C6H11NO2.C4H8O2.CH2O3.2Na.H/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11;9-8(10)11-6-7-4-2-1-3-5-7;8-6(9)5-2-1-3-7-4-5;5-4-2-1-3-6-4;2-1-4-3;;;/h1-3,5-6,12H,4,7-10H2,(H,16,17);1-5H,6H2;5,7H,1-4H2,(H,8,9);4-5H,1-3H2;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-;;5-;;;;;/m0.0...../s1
InChIKeyYCBOHLCQCGRLQV-WNMFTXFCSA-M
MW759.16 g/mol
LogP-2.58
Rot. Bonds7

About disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid

disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (PubChem CID 159488111) has the molecular formula C33H45ClN2Na2O13 and a molecular weight of 759.16 g/mol. Its IUPAC name is disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.

Molecular Properties

Compound Namedisodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
PubChem CID159488111
Molecular FormulaC33H45ClN2Na2O13
Molecular Weight759.16 g/mol
Exact Mass758.24
IUPAC Namedisodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESO=C(Cl)OCc1ccccc1.O=C(O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CCCNC1.O=CO[O-].OC1CCCO1.[H-].[Na+].[Na+]
InChIInChI=1S/C14H17NO4.C8H7ClO2.C6H11NO2.C4H8O2.CH2O3.2Na.H/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11;9-8(10)11-6-7-4-2-1-3-5-7;8-6(9)5-2-1-3-7-4-5;5-4-2-1-3-6-4;2-1-4-3;;;/h1-3,5-6,12H,4,7-10H2,(H,16,17);1-5H,6H2;5,7H,1-4H2,(H,8,9);4-5H,1-3H2;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-;;5-;;;;;/m0.0...../s1
InChIKeyYCBOHLCQCGRLQV-WNMFTXFCSA-M
XLogP-2.58
TPSA221.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.16
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The IUPAC name of disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (CID 159488111) is disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.
What is the SMILES notation for disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The canonical SMILES for disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is O=C(Cl)OCc1ccccc1.O=C(O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CCCNC1.O=CO[O-].OC1CCCO1.[H-].[Na+].[Na+].
What is the InChIKey of disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The InChIKey is YCBOHLCQCGRLQV-WNMFTXFCSA-M. The full InChI is InChI=1S/C14H17NO4.C8H7ClO2.C6H11NO2.C4H8O2.CH2O3.2Na.H/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11;9-8(10)11-6-7-4-2-1-3-5-7;8-6(9)5-2-1-3-7-4-5;5-4-2-1-3-6-4;2-1-4-3;;;/h1-3,5-6,12H,4,7-10H2,(H,16,17);1-5H,6H2;5,7H,1-4H2,(H,8,9);4-5H,1-3H2;1,3H;;;/q;;;;;2*+1;-1/p-1/t12-;;5-;;;;;/m0.0...../s1.
What are the key properties of disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid has a molecular weight of 759.16 g/mol, XLogP of -2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzyl carbonochloridate;hydride;oxido formate;oxolan-2-ol;(3S)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is sourced from PubChem (CID 159488111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).