tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate

C13H21NO3 — CID 167708398

IUPACtert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(O)C#N)CCCC1
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)8-13(10(15)9-14)6-4-5-7-13/h10,15H,4-8H2,1-3H3
InChIKeyQDBDSZAECSBPJY-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate

tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate (PubChem CID 167708398) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
PubChem CID167708398
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(O)C#N)CCCC1
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)8-13(10(15)9-14)6-4-5-7-13/h10,15H,4-8H2,1-3H3
InChIKeyQDBDSZAECSBPJY-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
CID 170913863
tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
CID 102086964
methyl 2-chloro-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]acetate
CID 15659574
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
CID 101408424
tert-butyl 2-[1-[(propan-2-ylamino)methyl]cyclobutyl]acetate
CID 59833239
tert-butyl 2-[1-[methoxy(methyl)carbamoyl]cyclopropyl]acetate
CID 58431089
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 134940584
2-[(1S,3R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 58626989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate (CID 167708398) is tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate is CC(C)(C)OC(=O)CC1(C(O)C#N)CCCC1.
What is the InChIKey of tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate?
The InChIKey is QDBDSZAECSBPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)8-13(10(15)9-14)6-4-5-7-13/h10,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate?
tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate has a molecular weight of 239.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate is sourced from PubChem (CID 167708398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).