[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate

C10H15NO4 — CID 58818513

IUPAC[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate
SMILESCOC(=O)OC[C@@H](N=C=O)C1CCCC1
InChIInChI=1S/C10H15NO4/c1-14-10(13)15-6-9(11-7-12)8-4-2-3-5-8/h8-9H,2-6H2,1H3/t9-/m1/s1
InChIKeyHOGSYVHYPOJFHF-SECBINFHSA-N
MW213.23 g/mol
LogP1.66
Rot. Bonds4

About [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate

[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate (PubChem CID 58818513) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate.

Molecular Properties

Compound Name[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate
PubChem CID58818513
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate
SMILESCOC(=O)OC[C@@H](N=C=O)C1CCCC1
InChIInChI=1S/C10H15NO4/c1-14-10(13)15-6-9(11-7-12)8-4-2-3-5-8/h8-9H,2-6H2,1H3/t9-/m1/s1
InChIKeyHOGSYVHYPOJFHF-SECBINFHSA-N
XLogP1.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
cyclopropylmethyl methyl carbonate
CID 54535586
2-cyclopentylethyl methyl carbonate
CID 66771150
dimethyl 2-cyclohexylpropanedioate
CID 2793740
2-(cyclopentylamino)-3-methoxypropanamide
CID 115924491
2-amino-N-cyclooctyl-3-methoxypropanamide
CID 81082114
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
methyl 2-bromo-2-cyclodecylacetate
CID 89276662

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate?
The IUPAC name of [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate (CID 58818513) is [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate.
What is the SMILES notation for [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate?
The canonical SMILES for [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate is COC(=O)OC[C@@H](N=C=O)C1CCCC1.
What is the InChIKey of [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate?
The InChIKey is HOGSYVHYPOJFHF-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-14-10(13)15-6-9(11-7-12)8-4-2-3-5-8/h8-9H,2-6H2,1H3/t9-/m1/s1.
What are the key properties of [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate?
[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate has a molecular weight of 213.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate is sourced from PubChem (CID 58818513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).