CID 123488371

C20H30BN2O4 — CID 123488371

IUPAC—
SMILESC[B]c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(C(=O)OC)c1
InChIInChI=1S/C20H30BN2O4/c1-13-16(18(24)26-6)11-14(21-5)12-17(13)22-15-7-9-23(10-8-15)19(25)27-20(2,3)4/h11-12,15,22H,7-10H2,1-6H3
InChIKeyMLVBVLTZNBXYQK-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.97
Rot. Bonds4

About CID 123488371

CID 123488371 (PubChem CID 123488371) has the molecular formula C20H30BN2O4 and a molecular weight of 373.28 g/mol.

Molecular Properties

Compound NameCID 123488371
PubChem CID123488371
Molecular FormulaC20H30BN2O4
Molecular Weight373.28 g/mol
Exact Mass373.23
IUPAC Name—
SMILESC[B]c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(C(=O)OC)c1
InChIInChI=1S/C20H30BN2O4/c1-13-16(18(24)26-6)11-14(21-5)12-17(13)22-15-7-9-23(10-8-15)19(25)27-20(2,3)4/h11-12,15,22H,7-10H2,1-6H3
InChIKeyMLVBVLTZNBXYQK-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753

Frequently Asked Questions

What is the IUPAC name of CID 123488371?
The IUPAC name of CID 123488371 (CID 123488371) is not available.
What is the SMILES notation for CID 123488371?
The canonical SMILES for CID 123488371 is C[B]c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(C(=O)OC)c1.
What is the InChIKey of CID 123488371?
The InChIKey is MLVBVLTZNBXYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN2O4/c1-13-16(18(24)26-6)11-14(21-5)12-17(13)22-15-7-9-23(10-8-15)19(25)27-20(2,3)4/h11-12,15,22H,7-10H2,1-6H3.
What are the key properties of CID 123488371?
CID 123488371 has a molecular weight of 373.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123488371 is sourced from PubChem (CID 123488371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).