3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide

C16H25N3O — CID 155622177

IUPAC3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide
SMILESCC1(C)C2CC[C@@H](CNC(=O)C3CC(NC#N)C3)C1C2
InChIInChI=1S/C16H25N3O/c1-16(2)12-4-3-10(14(16)7-12)8-18-15(20)11-5-13(6-11)19-9-17/h10-14,19H,3-8H2,1-2H3,(H,18,20)/t10-,11?,12?,13?,14?/m0/s1
InChIKeyQCOCUXLUSFUOTC-MWKHJINRSA-N
MW275.40 g/mol
LogP2.02
Rot. Bonds4

About 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide

3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide (PubChem CID 155622177) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide
PubChem CID155622177
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide
SMILESCC1(C)C2CC[C@@H](CNC(=O)C3CC(NC#N)C3)C1C2
InChIInChI=1S/C16H25N3O/c1-16(2)12-4-3-10(14(16)7-12)8-18-15(20)11-5-13(6-11)19-9-17/h10-14,19H,3-8H2,1-2H3,(H,18,20)/t10-,11?,12?,13?,14?/m0/s1
InChIKeyQCOCUXLUSFUOTC-MWKHJINRSA-N
XLogP2.02
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 102577946
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride
CID 50917224
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101025268
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101075390
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethanamine
CID 130840903
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
CID 16732805
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686

Frequently Asked Questions

What is the IUPAC name of 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide (CID 155622177) is 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide is CC1(C)C2CC[C@@H](CNC(=O)C3CC(NC#N)C3)C1C2.
What is the InChIKey of 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is QCOCUXLUSFUOTC-MWKHJINRSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2)12-4-3-10(14(16)7-12)8-18-15(20)11-5-13(6-11)19-9-17/h10-14,19H,3-8H2,1-2H3,(H,18,20)/t10-,11?,12?,13?,14?/m0/s1.
What are the key properties of 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide?
3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 275.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155622177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).