tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate

C20H27N3O2 — CID 58080852

IUPACtert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22(4)18-8-10-23(14-18)13-15-5-6-17-12-21-9-7-16(17)11-15/h5-7,9,11-12,18H,8,10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyCNBVTLIPEQETGE-SFHVURJKSA-N
MW341.46 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58080852) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58080852
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22(4)18-8-10-23(14-18)13-15-5-6-17-12-21-9-7-16(17)11-15/h5-7,9,11-12,18H,8,10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyCNBVTLIPEQETGE-SFHVURJKSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
(R)-5-methyl-3-(4-(pyridin-4-yl)benzyl)oxazolidin-2-one
CID 44591774
(R)-5-methyl-3-(4-(pyridin-3-yl)benzyl)oxazolidin-2-one
CID 44591792
Tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate
CID 11195632
Tert-butyl 2-(2-methylphenyl)pyrrole-1-carboxylate
CID 12168054
tert-butyl 1-(pyridin-4-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 103098266
tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 138979841
tert-butyl (2R,3S)-4-methylene-2-(pyridin-3-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453094
Tert-butyl 8,9-dihydrobenzo[g]indole-1-carboxylate
CID 24766114
tert-Butyl 4-(1H-indol-1-yl)piperidine-1-carboxylate
CID 11335597
Tert-butyl 2-(2-methylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 58080852) is tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCN(Cc2ccc3cnccc3c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is CNBVTLIPEQETGE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22(4)18-8-10-23(14-18)13-15-5-6-17-12-21-9-7-16(17)11-15/h5-7,9,11-12,18H,8,10,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 341.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58080852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).