(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C25H20NO4- — CID 86309425

IUPAC(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO4/c27-24(28)23-17-8-2-1-7-16(17)13-14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/p-1/t23-/m1/s1
InChIKeyAGSTVRGPOSEJQQ-HSZRJFAPSA-M
MW398.44 g/mol
LogP3.28
Rot. Bonds3

About (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 86309425) has the molecular formula C25H20NO4- and a molecular weight of 398.44 g/mol. Its IUPAC name is (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Name(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID86309425
Molecular FormulaC25H20NO4-
Molecular Weight398.44 g/mol
Exact Mass398.14
IUPAC Name(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO4/c27-24(28)23-17-8-2-1-7-16(17)13-14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/p-1/t23-/m1/s1
InChIKeyAGSTVRGPOSEJQQ-HSZRJFAPSA-M
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89077881
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 141413081
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-2-yl]acetate
CID 86295162
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456760
(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate
CID 26596954
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 86309804
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
CID 7023267

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 86309425) is (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is O=C([O-])[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is AGSTVRGPOSEJQQ-HSZRJFAPSA-M. The full InChI is InChI=1S/C25H21NO4/c27-24(28)23-17-8-2-1-7-16(17)13-14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/p-1/t23-/m1/s1.
What are the key properties of (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 86309425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).