ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate

C16H29NO3 — CID 104918091

IUPACethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC1(C(C)C)CC1)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-20-14(19)12(15(4,5)6)13(18)17-10-16(8-9-16)11(2)3/h11-12H,7-10H2,1-6H3,(H,17,18)
InChIKeyZJBORQMIEDHQKL-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.76
Rot. Bonds6

About ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate (PubChem CID 104918091) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate
PubChem CID104918091
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC1(C(C)C)CC1)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-20-14(19)12(15(4,5)6)13(18)17-10-16(8-9-16)11(2)3/h11-12H,7-10H2,1-6H3,(H,17,18)
InChIKeyZJBORQMIEDHQKL-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate (CID 104918091) is ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCC1(C(C)C)CC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate?
The InChIKey is ZJBORQMIEDHQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-7-20-14(19)12(15(4,5)6)13(18)17-10-16(8-9-16)11(2)3/h11-12H,7-10H2,1-6H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate has a molecular weight of 283.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate is sourced from PubChem (CID 104918091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).