1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid

C28H32N2O5 — CID 178199207

IUPAC1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)[C@H]2CCC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)CC1C(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-24(17)27(32)33)26(31)18-7-6-8-19(13-18)29-28(34)35-16-25-22-11-4-2-9-20(22)21-10-3-5-12-23(21)25/h2-5,9-12,17-19,24-25H,6-8,13-16H2,1H3,(H,29,34)(H,32,33)/t17?,18-,19+,24?/m0/s1
InChIKeyQATPUCFQDKHFIO-GIIQAUJJSA-N
MW476.57 g/mol
LogP4.26
Rot. Bonds5

About 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 178199207) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID178199207
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)[C@H]2CCC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)CC1C(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-24(17)27(32)33)26(31)18-7-6-8-19(13-18)29-28(34)35-16-25-22-11-4-2-9-20(22)21-10-3-5-12-23(21)25/h2-5,9-12,17-19,24-25H,6-8,13-16H2,1H3,(H,29,34)(H,32,33)/t17?,18-,19+,24?/m0/s1
InChIKeyQATPUCFQDKHFIO-GIIQAUJJSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
cis-(1S,3R)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178198355
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178199251
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 178199207) is 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)[C@H]2CCC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)CC1C(=O)O.
What is the InChIKey of 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QATPUCFQDKHFIO-GIIQAUJJSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-14-30(15-24(17)27(32)33)26(31)18-7-6-8-19(13-18)29-28(34)35-16-25-22-11-4-2-9-20(22)21-10-3-5-12-23(21)25/h2-5,9-12,17-19,24-25H,6-8,13-16H2,1H3,(H,29,34)(H,32,33)/t17?,18-,19+,24?/m0/s1.
What are the key properties of 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178199207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).