tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate

C14H23N5O2 — CID 67292557

IUPACtert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(N)c(N)n2)C1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)17-9-6-7-19(8-9)11-5-4-10(15)12(16)18-11/h4-5,9H,6-8,15H2,1-3H3,(H2,16,18)(H,17,20)/t9-/m0/s1
InChIKeyGXBIJASGFOJTTH-VIFPVBQESA-N
MW293.37 g/mol
LogP1.35
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 67292557) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID67292557
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Nametert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(N)c(N)n2)C1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)17-9-6-7-19(8-9)11-5-4-10(15)12(16)18-11/h4-5,9H,6-8,15H2,1-3H3,(H2,16,18)(H,17,20)/t9-/m0/s1
InChIKeyGXBIJASGFOJTTH-VIFPVBQESA-N
XLogP1.35
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate (CID 67292557) is tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(N)c(N)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is GXBIJASGFOJTTH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)17-9-6-7-19(8-9)11-5-4-10(15)12(16)18-11/h4-5,9H,6-8,15H2,1-3H3,(H2,16,18)(H,17,20)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 293.37 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5,6-diamino-2-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).