tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate

C13H20N4O3 — CID 165437491

IUPACtert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(O)cn2)C1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-4-5-17(8-9)11-14-6-10(18)7-15-11/h6-7,9,18H,4-5,8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeySGBXLTZKDHZHCL-VIFPVBQESA-N
MW280.33 g/mol
LogP1.29
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 165437491) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID165437491
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(O)cn2)C1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-4-5-17(8-9)11-14-6-10(18)7-15-11/h6-7,9,18H,4-5,8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeySGBXLTZKDHZHCL-VIFPVBQESA-N
XLogP1.29
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate (CID 165437491) is tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(O)cn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is SGBXLTZKDHZHCL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-4-5-17(8-9)11-14-6-10(18)7-15-11/h6-7,9,18H,4-5,8H2,1-3H3,(H,16,19)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 280.33 g/mol, XLogP of 1.29, 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-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 165437491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).