CID 156639620

C19H30BN3O2 — CID 156639620

IUPAC—
SMILES[B]c1ccc(C(N)CCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1
InChIInChI=1S/C19H30BN3O2/c1-18(2,3)25-17(24)23-12-13(10-19(23,4)5)6-8-15(21)16-9-7-14(20)11-22-16/h7,9,11,13,15H,6,8,10,12,21H2,1-5H3
InChIKeyPJUMITOGBFSIBF-UHFFFAOYSA-N
MW343.28 g/mol
LogP2.69
Rot. Bonds4

About CID 156639620

CID 156639620 (PubChem CID 156639620) has the molecular formula C19H30BN3O2 and a molecular weight of 343.28 g/mol.

Molecular Properties

Compound NameCID 156639620
PubChem CID156639620
Molecular FormulaC19H30BN3O2
Molecular Weight343.28 g/mol
Exact Mass343.24
IUPAC Name—
SMILES[B]c1ccc(C(N)CCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1
InChIInChI=1S/C19H30BN3O2/c1-18(2,3)25-17(24)23-12-13(10-19(23,4)5)6-8-15(21)16-9-7-14(20)11-22-16/h7,9,11,13,15H,6,8,10,12,21H2,1-5H3
InChIKeyPJUMITOGBFSIBF-UHFFFAOYSA-N
XLogP2.69
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167605202
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
CID 167684511
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627

Frequently Asked Questions

What is the IUPAC name of CID 156639620?
The IUPAC name of CID 156639620 (CID 156639620) is not available.
What is the SMILES notation for CID 156639620?
The canonical SMILES for CID 156639620 is [B]c1ccc(C(N)CCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1.
What is the InChIKey of CID 156639620?
The InChIKey is PJUMITOGBFSIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN3O2/c1-18(2,3)25-17(24)23-12-13(10-19(23,4)5)6-8-15(21)16-9-7-14(20)11-22-16/h7,9,11,13,15H,6,8,10,12,21H2,1-5H3.
What are the key properties of CID 156639620?
CID 156639620 has a molecular weight of 343.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156639620 is sourced from PubChem (CID 156639620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).