cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid

C46H50N2O8 — CID 127239806

IUPACcis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H]1CCCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C23H25NO4/c2*25-22(26)19-12-2-1-3-13-21(19)24-23(27)28-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h2*4-11,19-21H,1-3,12-14H2,(H,24,27)(H,25,26)/t2*19-,21+/m10/s1
InChIKeyQKDHFRFFZZADCO-LPMFVXRCSA-N
MW758.91 g/mol
LogP9.12
Rot. Bonds8

About cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 127239806) has the molecular formula C46H50N2O8 and a molecular weight of 758.91 g/mol. Its IUPAC name is cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
PubChem CID127239806
Molecular FormulaC46H50N2O8
Molecular Weight758.91 g/mol
Exact Mass758.36
IUPAC Namecis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H]1CCCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C23H25NO4/c2*25-22(26)19-12-2-1-3-13-21(19)24-23(27)28-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h2*4-11,19-21H,1-3,12-14H2,(H,24,27)(H,25,26)/t2*19-,21+/m10/s1
InChIKeyQKDHFRFFZZADCO-LPMFVXRCSA-N
XLogP9.12
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178193574
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid (CID 127239806) is cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid is O=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H]1CCCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is QKDHFRFFZZADCO-LPMFVXRCSA-N. The full InChI is InChI=1S/2C23H25NO4/c2*25-22(26)19-12-2-1-3-13-21(19)24-23(27)28-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h2*4-11,19-21H,1-3,12-14H2,(H,24,27)(H,25,26)/t2*19-,21+/m10/s1.
What are the key properties of cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 758.91 g/mol, XLogP of 9.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 127239806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).