tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate

C14H20N6O2 — CID 133380916

IUPACtert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C14H20N6O2/c1-14(2,3)22-13(21)19-9-4-5-20(6-9)12-10-11(16-7-15-10)17-8-18-12/h7-9H,4-6H2,1-3H3,(H,19,21)(H,15,16,17,18)/t9-/m0/s1
InChIKeyCCRGCAZURGRNRG-VIFPVBQESA-N
MW304.35 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133380916) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
PubChem CID133380916
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Nametert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C14H20N6O2/c1-14(2,3)22-13(21)19-9-4-5-20(6-9)12-10-11(16-7-15-10)17-8-18-12/h7-9H,4-6H2,1-3H3,(H,19,21)(H,15,16,17,18)/t9-/m0/s1
InChIKeyCCRGCAZURGRNRG-VIFPVBQESA-N
XLogP1.46
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate (CID 133380916) is tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is CCRGCAZURGRNRG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N6O2/c1-14(2,3)22-13(21)19-9-4-5-20(6-9)12-10-11(16-7-15-10)17-8-18-12/h7-9H,4-6H2,1-3H3,(H,19,21)(H,15,16,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 304.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).