CID 123218119

C19H32BN2O3 — CID 123218119

IUPAC—
SMILESCCc1cc([B]OC(C)(C)C(C)(C)N)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32BN2O3/c1-9-13-12-14(20-25-19(7,8)18(5,6)21)10-11-15(13)22-16(23)24-17(2,3)4/h10-12H,9,21H2,1-8H3,(H,22,23)
InChIKeyMNILZYVITYFZAC-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.37
Rot. Bonds6

About CID 123218119

CID 123218119 (PubChem CID 123218119) has the molecular formula C19H32BN2O3 and a molecular weight of 347.29 g/mol.

Molecular Properties

Compound NameCID 123218119
PubChem CID123218119
Molecular FormulaC19H32BN2O3
Molecular Weight347.29 g/mol
Exact Mass347.25
IUPAC Name—
SMILESCCc1cc([B]OC(C)(C)C(C)(C)N)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32BN2O3/c1-9-13-12-14(20-25-19(7,8)18(5,6)21)10-11-15(13)22-16(23)24-17(2,3)4/h10-12H,9,21H2,1-8H3,(H,22,23)
InChIKeyMNILZYVITYFZAC-UHFFFAOYSA-N
XLogP3.37
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
tert-butyl N-[5-amino-2-(2-methylbutan-2-yl)phenyl]carbamate
CID 126755429
tert-butyl N-[4-[[2-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-propylphenyl]carbamate
CID 166741342

Frequently Asked Questions

What is the IUPAC name of CID 123218119?
The IUPAC name of CID 123218119 (CID 123218119) is not available.
What is the SMILES notation for CID 123218119?
The canonical SMILES for CID 123218119 is CCc1cc([B]OC(C)(C)C(C)(C)N)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of CID 123218119?
The InChIKey is MNILZYVITYFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BN2O3/c1-9-13-12-14(20-25-19(7,8)18(5,6)21)10-11-15(13)22-16(23)24-17(2,3)4/h10-12H,9,21H2,1-8H3,(H,22,23).
What are the key properties of CID 123218119?
CID 123218119 has a molecular weight of 347.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123218119 is sourced from PubChem (CID 123218119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).