(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

C16H21N3O3 — CID 87899390

IUPAC(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC[C@]1(CN=C=O)CC2CCC1(CCN=C=O)C2
InChIInChI=1S/C16H21N3O3/c20-11-17-6-1-3-16(10-19-13-22)9-14-2-4-15(16,8-14)5-7-18-12-21/h14H,1-10H2/t14?,15?,16-/m1/s1
InChIKeyREQAUFPUBBNVDC-UYSNPLJNSA-N
MW303.36 g/mol
LogP2.34
Rot. Bonds9

About (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (PubChem CID 87899390) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
PubChem CID87899390
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC[C@]1(CN=C=O)CC2CCC1(CCN=C=O)C2
InChIInChI=1S/C16H21N3O3/c20-11-17-6-1-3-16(10-19-13-22)9-14-2-4-15(16,8-14)5-7-18-12-21/h14H,1-10H2/t14?,15?,16-/m1/s1
InChIKeyREQAUFPUBBNVDC-UYSNPLJNSA-N
XLogP2.34
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (CID 87899390) is (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is O=C=NCCC[C@]1(CN=C=O)CC2CCC1(CCN=C=O)C2.
What is the InChIKey of (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The InChIKey is REQAUFPUBBNVDC-UYSNPLJNSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-11-17-6-1-3-16(10-19-13-22)9-14-2-4-15(16,8-14)5-7-18-12-21/h14H,1-10H2/t14?,15?,16-/m1/s1.
What are the key properties of (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane has a molecular weight of 303.36 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 87899390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).