(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid

C23H25NO6 — CID 155821553

IUPAC(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H25NO6/c25-20-9-13(18(22(27)28)10-21(20)26)11-24-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-21,25-26H,9-12H2,(H,24,29)(H,27,28)/t13-,18-,20+,21-/m0/s1
InChIKeyFJAFQTTYHCIHDM-OZOMQSQASA-N
MW411.45 g/mol
LogP2.36
Rot. Bonds5

About (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid

(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 155821553) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
PubChem CID155821553
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H25NO6/c25-20-9-13(18(22(27)28)10-21(20)26)11-24-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-21,25-26H,9-12H2,(H,24,29)(H,27,28)/t13-,18-,20+,21-/m0/s1
InChIKeyFJAFQTTYHCIHDM-OZOMQSQASA-N
XLogP2.36
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178193456
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-methylpiperidine-2-carboxylic acid
CID 178195545
trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178194990
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195744
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid (CID 155821553) is (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid is O=C(NC[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is FJAFQTTYHCIHDM-OZOMQSQASA-N. The full InChI is InChI=1S/C23H25NO6/c25-20-9-13(18(22(27)28)10-21(20)26)11-24-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-21,25-26H,9-12H2,(H,24,29)(H,27,28)/t13-,18-,20+,21-/m0/s1.
What are the key properties of (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid?
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155821553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).