tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H33N3O5 — CID 92508284

IUPACtert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-17-19-9-6-5-8-18(19)16-23(30)25(32)29-15-7-10-22(29)24(31)28-20-11-13-21(34-4)14-12-20/h5-6,8-9,11-14,22-23H,7,10,15-17H2,1-4H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyARWFDAQMKURXFQ-XZOQPEGZSA-N
MW479.58 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 92508284) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID92508284
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-17-19-9-6-5-8-18(19)16-23(30)25(32)29-15-7-10-22(29)24(31)28-20-11-13-21(34-4)14-12-20/h5-6,8-9,11-14,22-23H,7,10,15-17H2,1-4H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyARWFDAQMKURXFQ-XZOQPEGZSA-N
XLogP3.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 92508284) is tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ARWFDAQMKURXFQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-17-19-9-6-5-8-18(19)16-23(30)25(32)29-15-7-10-22(29)24(31)28-20-11-13-21(34-4)14-12-20/h5-6,8-9,11-14,22-23H,7,10,15-17H2,1-4H3,(H,28,31)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 92508284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).