1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid

C27H32N2O5 — CID 165485702

IUPAC1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16-13-14-29(22(16)25(31)32)24(30)23(27(2,3)4)28-26(33)34-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21-23H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t16?,22?,23-/m0/s1
InChIKeyMRYBXZSDIKDYTC-AWYJXPRZSA-N
MW464.56 g/mol
LogP4.26
Rot. Bonds5

About 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 165485702) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID165485702
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16-13-14-29(22(16)25(31)32)24(30)23(27(2,3)4)28-26(33)34-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21-23H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t16?,22?,23-/m0/s1
InChIKeyMRYBXZSDIKDYTC-AWYJXPRZSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178194120
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
(2R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192954
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 165469441
(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199187
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178191895
(2R,4R)-1-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178202924

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 165485702) is 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1C(=O)O.
What is the InChIKey of 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MRYBXZSDIKDYTC-AWYJXPRZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16-13-14-29(22(16)25(31)32)24(30)23(27(2,3)4)28-26(33)34-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21-23H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t16?,22?,23-/m0/s1.
What are the key properties of 1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 464.56 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-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165485702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).