trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate

C24H31NO2 — CID 58010141

IUPACtrans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C24H31NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23?/m0/s1
InChIKeyDMGUQVPXHCIOLH-ZVTBYLAHSA-N
MW365.52 g/mol
LogP5.06
Rot. Bonds8

About trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate

trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate (PubChem CID 58010141) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
PubChem CID58010141
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nametrans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C24H31NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23?/m0/s1
InChIKeyDMGUQVPXHCIOLH-ZVTBYLAHSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
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4-(dibenzylamino)-2-ethylcyclopentane-1-carbaldehyde
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CID 171699728
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 2-(benzylsulfonyloxymethyl)cyclopropane-1-carboxylate
CID 156778715
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl 2-[(N-acetylanilino)methyl]cyclopropane-1-carboxylate
CID 42796797
ethyl 2-[benzyl(cycloheptyl)amino]acetate
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CID 146401947

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate (CID 58010141) is trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate is CCOC(=O)C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]1CC.
What is the InChIKey of trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
The InChIKey is DMGUQVPXHCIOLH-ZVTBYLAHSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-21-15-22(16-23(21)24(26)27-4-2)25(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23?/m0/s1.
What are the key properties of trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate?
trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate has a molecular weight of 365.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate is sourced from PubChem (CID 58010141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).