(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

C23H30N2O5 — CID 22880793

IUPAC(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC2CCCCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c26-21(24-12-6-11-19(24)22(27)28)20-13-17-9-4-5-10-18(17)14-25(20)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15H2,(H,27,28)/t17?,18?,19-,20?/m0/s1
InChIKeyUSVRZRPSGGTNSY-LWCMGDNJSA-N
MW414.50 g/mol
LogP3.28
Rot. Bonds4

About (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 22880793) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID22880793
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC2CCCCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c26-21(24-12-6-11-19(24)22(27)28)20-13-17-9-4-5-10-18(17)14-25(20)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15H2,(H,27,28)/t17?,18?,19-,20?/m0/s1
InChIKeyUSVRZRPSGGTNSY-LWCMGDNJSA-N
XLogP3.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 171598189
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 22880793) is (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1CC2CCCCC2CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is USVRZRPSGGTNSY-LWCMGDNJSA-N. The full InChI is InChI=1S/C23H30N2O5/c26-21(24-12-6-11-19(24)22(27)28)20-13-17-9-4-5-10-18(17)14-25(20)23(29)30-15-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15H2,(H,27,28)/t17?,18?,19-,20?/m0/s1.
What are the key properties of (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22880793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).