CID 174020657

C17H20BNO2 — CID 174020657

IUPAC—
SMILES[B]C1=C/C=C\C=C\C(NC(=O)OC(C)(C)C)=C/C=C\C=C1
InChIInChI=1S/C17H20BNO2/c1-17(2,3)21-16(20)19-15-12-8-4-6-10-14(18)11-7-5-9-13-15/h4-13H,1-3H3,(H,19,20)/b6-4-,7-5?,8-4+,9-5-,10-6?,11-7?,12-8?,13-9-,14-10?,14-11?,15-12?,15-13+
InChIKeyVMAURESNSWOSRC-NZBDGJJOSA-N
MW281.16 g/mol
LogP3.69
Rot. Bonds1

About CID 174020657

CID 174020657 (PubChem CID 174020657) has the molecular formula C17H20BNO2 and a molecular weight of 281.16 g/mol.

Molecular Properties

Compound NameCID 174020657
PubChem CID174020657
Molecular FormulaC17H20BNO2
Molecular Weight281.16 g/mol
Exact Mass281.16
IUPAC Name—
SMILES[B]C1=C/C=C\C=C\C(NC(=O)OC(C)(C)C)=C/C=C\C=C1
InChIInChI=1S/C17H20BNO2/c1-17(2,3)21-16(20)19-15-12-8-4-6-10-14(18)11-7-5-9-13-15/h4-13H,1-3H3,(H,19,20)/b6-4-,7-5?,8-4+,9-5-,10-6?,11-7?,12-8?,13-9-,14-10?,14-11?,15-12?,15-13+
InChIKeyVMAURESNSWOSRC-NZBDGJJOSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
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tert-butyl N-(2-hydroxyphenyl)carbamate
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tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
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tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
CID 164562081
CID 164562081
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(2,5-dimethylphenyl)carbamate
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tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 174020657?
The IUPAC name of CID 174020657 (CID 174020657) is not available.
What is the SMILES notation for CID 174020657?
The canonical SMILES for CID 174020657 is [B]C1=C/C=C\C=C\C(NC(=O)OC(C)(C)C)=C/C=C\C=C1.
What is the InChIKey of CID 174020657?
The InChIKey is VMAURESNSWOSRC-NZBDGJJOSA-N. The full InChI is InChI=1S/C17H20BNO2/c1-17(2,3)21-16(20)19-15-12-8-4-6-10-14(18)11-7-5-9-13-15/h4-13H,1-3H3,(H,19,20)/b6-4-,7-5?,8-4+,9-5-,10-6?,11-7?,12-8?,13-9-,14-10?,14-11?,15-12?,15-13+.
What are the key properties of CID 174020657?
CID 174020657 has a molecular weight of 281.16 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174020657 is sourced from PubChem (CID 174020657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).