(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

C27H25NO4 — CID 172529977

IUPAC(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H25NO4/c1-17-7-6-8-18(15-17)24-13-14-25(26(29)30)28(24)27(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-12,15,23-25H,13-14,16H2,1H3,(H,29,30)/t24-,25+/m1/s1
InChIKeyLNHTUVKPZINPIJ-RPBOFIJWSA-N
MW427.50 g/mol
LogP5.53
Rot. Bonds4

About (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 172529977) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID172529977
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H25NO4/c1-17-7-6-8-18(15-17)24-13-14-25(26(29)30)28(24)27(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-12,15,23-25H,13-14,16H2,1H3,(H,29,30)/t24-,25+/m1/s1
InChIKeyLNHTUVKPZINPIJ-RPBOFIJWSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10502547
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
3-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 165476474
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydrobenzo[de]quinoline-2-carboxylic acid
CID 123465719

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (CID 172529977) is (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LNHTUVKPZINPIJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-6-8-18(15-17)24-13-14-25(26(29)30)28(24)27(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-12,15,23-25H,13-14,16H2,1H3,(H,29,30)/t24-,25+/m1/s1.
What are the key properties of (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172529977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).