[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene

C15H19NO — CID 90964575

IUPAC[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
SMILESC[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1
InChIKeyDRXSHWAHSMMEKP-AFYYWNPRSA-N
MW229.32 g/mol
LogP3.37
Rot. Bonds4

About [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene

[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene (PubChem CID 90964575) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene.

Molecular Properties

Compound Name[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
PubChem CID90964575
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
SMILESC[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1
InChIKeyDRXSHWAHSMMEKP-AFYYWNPRSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3R)-1-benzyl-3-methylcyclopentyl]acetic acid
CID 58626987
acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
CID 87059240
[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
CID 115045614
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
CID 58626985
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748
2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane
CID 159619160
(1-isocyanatocyclopentyl)methylbenzene
CID 105453635
2-[(1R,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;cis-(1R,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane;(3R)-1,1-diethyl-3-methylcyclopentane;2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;N-[[(1R,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;hydrochloride
CID 158911630
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
N-[(1-benzylcyclopropyl)methyl]cyclopropanamine
CID 66026239
2-[(1-benzylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977496

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The IUPAC name of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene (CID 90964575) is [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene.
What is the SMILES notation for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The canonical SMILES for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene is C[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1.
What is the InChIKey of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The InChIKey is DRXSHWAHSMMEKP-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1.
What are the key properties of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene has a molecular weight of 229.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene is sourced from PubChem (CID 90964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).