2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid

C29H27NO6 — CID 174237370

IUPAC2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27NO6/c31-27(32)26(17-19-9-2-1-3-10-19)36-28(33)25-15-8-16-30(25)29(34)35-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,31,32)/t25-,26?/m0/s1
InChIKeyDDWUHCWRSGLQRX-PMCHYTPCSA-N
MW485.54 g/mol
LogP4.64
Rot. Bonds7

About 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid

2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid (PubChem CID 174237370) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
PubChem CID174237370
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27NO6/c31-27(32)26(17-19-9-2-1-3-10-19)36-28(33)25-15-8-16-30(25)29(34)35-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,31,32)/t25-,26?/m0/s1
InChIKeyDDWUHCWRSGLQRX-PMCHYTPCSA-N
XLogP4.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 154659570
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid
CID 10973755
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068
trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 175747666
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 71028235

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid (CID 174237370) is 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid?
The InChIKey is DDWUHCWRSGLQRX-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H27NO6/c31-27(32)26(17-19-9-2-1-3-10-19)36-28(33)25-15-8-16-30(25)29(34)35-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,31,32)/t25-,26?/m0/s1.
What are the key properties of 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid?
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 174237370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).