tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate

C14H21N5O3 — CID 58770008

IUPACtert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc(N)c2C=O)C1
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18-9-4-5-19(6-9)12-10(7-20)11(15)16-8-17-12/h7-9H,4-6H2,1-3H3,(H,18,21)(H2,15,16,17)
InChIKeyVAUGPRGMTNTVPF-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.97
Rot. Bonds3

About tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 58770008) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID58770008
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc(N)c2C=O)C1
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18-9-4-5-19(6-9)12-10(7-20)11(15)16-8-17-12/h7-9H,4-6H2,1-3H3,(H,18,21)(H2,15,16,17)
InChIKeyVAUGPRGMTNTVPF-UHFFFAOYSA-N
XLogP0.97
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate (CID 58770008) is tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc(N)c2C=O)C1.
What is the InChIKey of tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is VAUGPRGMTNTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)18-9-4-5-19(6-9)12-10(7-20)11(15)16-8-17-12/h7-9H,4-6H2,1-3H3,(H,18,21)(H2,15,16,17).
What are the key properties of tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58770008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).