CID 89343499

C21H21BN2O3 — CID 89343499

IUPAC—
SMILES[B]C(=O)Nc1ccc2c(c1)C(C=C)c1cc(NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C21H21BN2O3/c1-5-14-17-10-12(23-19(22)25)6-8-15(17)16-9-7-13(11-18(14)16)24-20(26)27-21(2,3)4/h5-11,14H,1H2,2-4H3,(H,23,25)(H,24,26)
InChIKeyCORQTSITFKDPEX-UHFFFAOYSA-N
MW360.22 g/mol
LogP5.03
Rot. Bonds3

About CID 89343499

CID 89343499 (PubChem CID 89343499) has the molecular formula C21H21BN2O3 and a molecular weight of 360.22 g/mol.

Molecular Properties

Compound NameCID 89343499
PubChem CID89343499
Molecular FormulaC21H21BN2O3
Molecular Weight360.22 g/mol
Exact Mass360.16
IUPAC Name—
SMILES[B]C(=O)Nc1ccc2c(c1)C(C=C)c1cc(NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C21H21BN2O3/c1-5-14-17-10-12(23-19(22)25)6-8-15(17)16-9-7-13(11-18(14)16)24-20(26)27-21(2,3)4/h5-11,14H,1H2,2-4H3,(H,23,25)(H,24,26)
InChIKeyCORQTSITFKDPEX-UHFFFAOYSA-N
XLogP5.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.22
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
CID 164562081
CID 164562081
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053

Frequently Asked Questions

What is the IUPAC name of CID 89343499?
The IUPAC name of CID 89343499 (CID 89343499) is not available.
What is the SMILES notation for CID 89343499?
The canonical SMILES for CID 89343499 is [B]C(=O)Nc1ccc2c(c1)C(C=C)c1cc(NC(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of CID 89343499?
The InChIKey is CORQTSITFKDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN2O3/c1-5-14-17-10-12(23-19(22)25)6-8-15(17)16-9-7-13(11-18(14)16)24-20(26)27-21(2,3)4/h5-11,14H,1H2,2-4H3,(H,23,25)(H,24,26).
What are the key properties of CID 89343499?
CID 89343499 has a molecular weight of 360.22 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89343499 is sourced from PubChem (CID 89343499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).