tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H32ClN3O4 — CID 88918953

IUPACtert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccc3c(Cl)nccc3c2)C1)C(C)(C)C
InChIInChI=1S/C24H32ClN3O4/c1-23(2,3)19(27-22(30)32-24(4,5)6)21(29)28-12-10-17(14-28)31-16-7-8-18-15(13-16)9-11-26-20(18)25/h7-9,11,13,17,19H,10,12,14H2,1-6H3,(H,27,30)/t17-,19-/m1/s1
InChIKeyFWJAXWOMRVKDOX-IEBWSBKVSA-N
MW461.99 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88918953) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID88918953
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Nametert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccc3c(Cl)nccc3c2)C1)C(C)(C)C
InChIInChI=1S/C24H32ClN3O4/c1-23(2,3)19(27-22(30)32-24(4,5)6)21(29)28-12-10-17(14-28)31-16-7-8-18-15(13-16)9-11-26-20(18)25/h7-9,11,13,17,19H,10,12,14H2,1-6H3,(H,27,30)/t17-,19-/m1/s1
InChIKeyFWJAXWOMRVKDOX-IEBWSBKVSA-N
XLogP4.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88918953) is tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccc3c(Cl)nccc3c2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FWJAXWOMRVKDOX-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-23(2,3)19(27-22(30)32-24(4,5)6)21(29)28-12-10-17(14-28)31-16-7-8-18-15(13-16)9-11-26-20(18)25/h7-9,11,13,17,19H,10,12,14H2,1-6H3,(H,27,30)/t17-,19-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 461.99 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88918953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).