tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate

C19H24ClNO2 — CID 11198391

IUPACtert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(c1ccc(C#N)c(Cl)c1)C1CC1
InChIInChI=1S/C19H24ClNO2/c1-5-15(18(22)23-19(2,3)4)17(12-6-7-12)13-8-9-14(11-21)16(20)10-13/h8-10,12,15,17H,5-7H2,1-4H3
InChIKeySGENPKHEMAFNIL-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate

tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate (PubChem CID 11198391) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate
PubChem CID11198391
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Nametert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(c1ccc(C#N)c(Cl)c1)C1CC1
InChIInChI=1S/C19H24ClNO2/c1-5-15(18(22)23-19(2,3)4)17(12-6-7-12)13-8-9-14(11-21)16(20)10-13/h8-10,12,15,17H,5-7H2,1-4H3
InChIKeySGENPKHEMAFNIL-UHFFFAOYSA-N
XLogP5.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
CID 102723925
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
CID 116686984
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
CID 143629410
tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate
CID 177325917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate?
The IUPAC name of tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate (CID 11198391) is tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate?
The canonical SMILES for tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate is CCC(C(=O)OC(C)(C)C)C(c1ccc(C#N)c(Cl)c1)C1CC1.
What is the InChIKey of tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate?
The InChIKey is SGENPKHEMAFNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-5-15(18(22)23-19(2,3)4)17(12-6-7-12)13-8-9-14(11-21)16(20)10-13/h8-10,12,15,17H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate?
tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate has a molecular weight of 333.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-4-cyanophenyl)-cyclopropylmethyl]butanoate is sourced from PubChem (CID 11198391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).