cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid

C25H25F3N2O5 — CID 178192890

IUPACcis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NCC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)21(22(31)30-15-10-9-14(11-15)23(32)33)12-29-24(34)35-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2,(H,29,34)(H,30,31)(H,32,33)/t14-,15+,21?/m0/s1
InChIKeyJFPHXNNFKPPFKN-ZOMUKPOZSA-N
MW490.48 g/mol
LogP4.07
Rot. Bonds7

About cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 178192890) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID178192890
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Namecis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NCC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)21(22(31)30-15-10-9-14(11-15)23(32)33)12-29-24(34)35-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2,(H,29,34)(H,30,31)(H,32,33)/t14-,15+,21?/m0/s1
InChIKeyJFPHXNNFKPPFKN-ZOMUKPOZSA-N
XLogP4.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191945
cis-(1R,3S)-3-[[3-ethoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192216
cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198337
cis-(1S,3R)-3-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 178193480
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178193341
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid (CID 178192890) is cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid is O=C(NCC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is JFPHXNNFKPPFKN-ZOMUKPOZSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c26-25(27,28)21(22(31)30-15-10-9-14(11-15)23(32)33)12-29-24(34)35-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20-21H,9-13H2,(H,29,34)(H,30,31)(H,32,33)/t14-,15+,21?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178192890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).