methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate

C28H36F2N2O4 — CID 158114073

IUPACmethyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
SMILESCOC(=O)C1(F)CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C1.COC(=O)C1(F)CC[C@H](N)C1
InChIInChI=1S/C21H24FNO2.C7H12FNO2/c1-25-20(24)21(22)13-12-19(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-11-6(10)7(8)3-2-5(9)4-7/h2-11,19H,12-16H2,1H3;5H,2-4,9H2,1H3/t19-,21?;5-,7?/m00/s1
InChIKeyFQUBFQFROVIYJI-DJQYLQJLSA-N
MW502.60 g/mol
LogP4.50
Rot. Bonds7

About methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate

methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate (PubChem CID 158114073) has the molecular formula C28H36F2N2O4 and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
PubChem CID158114073
Molecular FormulaC28H36F2N2O4
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Namemethyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
SMILESCOC(=O)C1(F)CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C1.COC(=O)C1(F)CC[C@H](N)C1
InChIInChI=1S/C21H24FNO2.C7H12FNO2/c1-25-20(24)21(22)13-12-19(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-11-6(10)7(8)3-2-5(9)4-7/h2-11,19H,12-16H2,1H3;5H,2-4,9H2,1H3/t19-,21?;5-,7?/m00/s1
InChIKeyFQUBFQFROVIYJI-DJQYLQJLSA-N
XLogP4.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
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CID 129278977
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CID 175131150
(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
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(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
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3-(dibenzylamino)cyclopentane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate?
The IUPAC name of methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate (CID 158114073) is methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate?
The canonical SMILES for methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate is COC(=O)C1(F)CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C1.COC(=O)C1(F)CC[C@H](N)C1.
What is the InChIKey of methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate?
The InChIKey is FQUBFQFROVIYJI-DJQYLQJLSA-N. The full InChI is InChI=1S/C21H24FNO2.C7H12FNO2/c1-25-20(24)21(22)13-12-19(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18;1-11-6(10)7(8)3-2-5(9)4-7/h2-11,19H,12-16H2,1H3;5H,2-4,9H2,1H3/t19-,21?;5-,7?/m00/s1.
What are the key properties of methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate?
methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate is sourced from PubChem (CID 158114073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).