cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate

C28H31NO2 — CID 138974720

IUPACcis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C28H31NO2/c1-21(23-14-8-4-9-15-23)29(20-22-12-6-3-7-13-22)26-19-18-25(27(26)28(30)31-2)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3/t21-,25+,26?,27+/m0/s1
InChIKeyQFIGWNKDFDRJRC-OZOQJVHOSA-N
MW413.56 g/mol
LogP5.99
Rot. Bonds7

About cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate

cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate (PubChem CID 138974720) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate
PubChem CID138974720
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Namecis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C28H31NO2/c1-21(23-14-8-4-9-15-23)29(20-22-12-6-3-7-13-22)26-19-18-25(27(26)28(30)31-2)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3/t21-,25+,26?,27+/m0/s1
InChIKeyQFIGWNKDFDRJRC-OZOQJVHOSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-Benzylmethylphenidate
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(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
Methyl N,N-dibenzyl-L-phenylalaninate
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(+/-)-threo-N-(5-Phenylpentyl)methylphenidate
CID 52943691
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Butaverine
CID 189889
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865
Ammonium, diethyl(alpha-(hydroxymethyl)benzyl)methyl-, bromide, diphenylacetate
CID 24833116

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate (CID 138974720) is cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate is COC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1c1ccccc1.
What is the InChIKey of cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate?
The InChIKey is QFIGWNKDFDRJRC-OZOQJVHOSA-N. The full InChI is InChI=1S/C28H31NO2/c1-21(23-14-8-4-9-15-23)29(20-22-12-6-3-7-13-22)26-19-18-25(27(26)28(30)31-2)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3/t21-,25+,26?,27+/m0/s1.
What are the key properties of cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate?
cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 138974720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).