[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid

C15H21N4O2+ — CID 67060510

IUPAC[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid
SMILESCC(C)(C)[N+]1(c2cccnc2C#N)CC[C@H](NC(=O)O)C1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)19(8-6-11(10-19)18-14(20)21)13-5-4-7-17-12(13)9-16/h4-5,7,11,18H,6,8,10H2,1-3H3/p+1/t11-,19?/m0/s1
InChIKeyBPFSUDCRVSHBLL-IFGYVTRGSA-O
MW289.36 g/mol
LogP2.10
Rot. Bonds2

About [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid

[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid (PubChem CID 67060510) has the molecular formula C15H21N4O2+ and a molecular weight of 289.36 g/mol. Its IUPAC name is [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid
PubChem CID67060510
Molecular FormulaC15H21N4O2+
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid
SMILESCC(C)(C)[N+]1(c2cccnc2C#N)CC[C@H](NC(=O)O)C1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)19(8-6-11(10-19)18-14(20)21)13-5-4-7-17-12(13)9-16/h4-5,7,11,18H,6,8,10H2,1-3H3/p+1/t11-,19?/m0/s1
InChIKeyBPFSUDCRVSHBLL-IFGYVTRGSA-O
XLogP2.10
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid (CID 67060510) is [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid is CC(C)(C)[N+]1(c2cccnc2C#N)CC[C@H](NC(=O)O)C1.
What is the InChIKey of [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid?
The InChIKey is BPFSUDCRVSHBLL-IFGYVTRGSA-O. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)19(8-6-11(10-19)18-14(20)21)13-5-4-7-17-12(13)9-16/h4-5,7,11,18H,6,8,10H2,1-3H3/p+1/t11-,19?/m0/s1.
What are the key properties of [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid?
[(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid has a molecular weight of 289.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidin-1-ium-3-yl]carbamic acid is sourced from PubChem (CID 67060510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).