trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate

C15H29NO — CID 90180893

IUPACtrans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate
SMILES[H]/N=C(\OCC)[C@H]1CCC(C(C)C)[C@]1(C)C(C)C
InChIInChI=1S/C15H29NO/c1-7-17-14(16)13-9-8-12(10(2)3)15(13,6)11(4)5/h10-13,16H,7-9H2,1-6H3/b16-14-/t12?,13-,15+/m1/s1
InChIKeyPJCUYMBVAQAOCV-WBYFBSQPSA-N
MW239.40 g/mol
LogP4.34
Rot. Bonds4

About trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate

trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate (PubChem CID 90180893) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate
PubChem CID90180893
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Nametrans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate
SMILES[H]/N=C(\OCC)[C@H]1CCC(C(C)C)[C@]1(C)C(C)C
InChIInChI=1S/C15H29NO/c1-7-17-14(16)13-9-8-12(10(2)3)15(13,6)11(4)5/h10-13,16H,7-9H2,1-6H3/b16-14-/t12?,13-,15+/m1/s1
InChIKeyPJCUYMBVAQAOCV-WBYFBSQPSA-N
XLogP4.34
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate?
The IUPAC name of trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate (CID 90180893) is trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate?
The canonical SMILES for trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate is [H]/N=C(\OCC)[C@H]1CCC(C(C)C)[C@]1(C)C(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate?
The InChIKey is PJCUYMBVAQAOCV-WBYFBSQPSA-N. The full InChI is InChI=1S/C15H29NO/c1-7-17-14(16)13-9-8-12(10(2)3)15(13,6)11(4)5/h10-13,16H,7-9H2,1-6H3/b16-14-/t12?,13-,15+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate?
trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate has a molecular weight of 239.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-methyl-2,3-di(propan-2-yl)cyclopentane-1-carboximidate is sourced from PubChem (CID 90180893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).