trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate

C25H36F3NO4 — CID 142937780

IUPACtrans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
SMILESCCC(CCOC)N(C(=O)C(F)(F)F)[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)CC)C1
InChIInChI=1S/C25H36F3NO4/c1-5-18(3)24(23(31)33-17-19-10-8-7-9-11-19)14-12-21(16-24)29(22(30)25(26,27)28)20(6-2)13-15-32-4/h7-11,18,20-21H,5-6,12-17H2,1-4H3/t18?,20?,21-,24+/m1/s1
InChIKeyJCSPANYPQFMTQW-ZFUWTAABSA-N
MW471.56 g/mol
LogP5.52
Rot. Bonds11

About trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate

trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate (PubChem CID 142937780) has the molecular formula C25H36F3NO4 and a molecular weight of 471.56 g/mol. Its IUPAC name is trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
PubChem CID142937780
Molecular FormulaC25H36F3NO4
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Nametrans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
SMILESCCC(CCOC)N(C(=O)C(F)(F)F)[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)CC)C1
InChIInChI=1S/C25H36F3NO4/c1-5-18(3)24(23(31)33-17-19-10-8-7-9-11-19)14-12-21(16-24)29(22(30)25(26,27)28)20(6-2)13-15-32-4/h7-11,18,20-21H,5-6,12-17H2,1-4H3/t18?,20?,21-,24+/m1/s1
InChIKeyJCSPANYPQFMTQW-ZFUWTAABSA-N
XLogP5.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 142892378
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CID 171991539
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (1S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 58916478
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate
CID 167239523
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate (CID 142937780) is trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate is CCC(CCOC)N(C(=O)C(F)(F)F)[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)CC)C1.
What is the InChIKey of trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The InChIKey is JCSPANYPQFMTQW-ZFUWTAABSA-N. The full InChI is InChI=1S/C25H36F3NO4/c1-5-18(3)24(23(31)33-17-19-10-8-7-9-11-19)14-12-21(16-24)29(22(30)25(26,27)28)20(6-2)13-15-32-4/h7-11,18,20-21H,5-6,12-17H2,1-4H3/t18?,20?,21-,24+/m1/s1.
What are the key properties of trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 142937780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).