(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C23H29NO5 — CID 22819404

IUPAC(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OC23CC4CC(CC(C4)C2)C3)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c25-21(26)20-9-19(13-24(20)22(27)28-14-15-4-2-1-3-5-15)29-23-10-16-6-17(11-23)8-18(7-16)12-23/h1-5,16-20H,6-14H2,(H,25,26)/t16?,17?,18?,19-,20-,23?/m0/s1
InChIKeyCOJQVAZBCQBXMH-DJUYYZKXSA-N
MW399.49 g/mol
LogP3.84
Rot. Bonds5

About (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 22819404) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID22819404
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OC23CC4CC(CC(C4)C2)C3)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c25-21(26)20-9-19(13-24(20)22(27)28-14-15-4-2-1-3-5-15)29-23-10-16-6-17(11-23)8-18(7-16)12-23/h1-5,16-20H,6-14H2,(H,25,26)/t16?,17?,18?,19-,20-,23?/m0/s1
InChIKeyCOJQVAZBCQBXMH-DJUYYZKXSA-N
XLogP3.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 22819404) is (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](OC23CC4CC(CC(C4)C2)C3)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is COJQVAZBCQBXMH-DJUYYZKXSA-N. The full InChI is InChI=1S/C23H29NO5/c25-21(26)20-9-19(13-24(20)22(27)28-14-15-4-2-1-3-5-15)29-23-10-16-6-17(11-23)8-18(7-16)12-23/h1-5,16-20H,6-14H2,(H,25,26)/t16?,17?,18?,19-,20-,23?/m0/s1.
What are the key properties of (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).