tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid

C13H20N2O3 — CID 67449522

IUPACtert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccncc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-10(15(12(16)17)13(2,3)4)9-18-11-5-7-14-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLFTPWQDZHRZXCG-JTQLQIEISA-N
MW252.31 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid (PubChem CID 67449522) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid
PubChem CID67449522
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccncc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-10(15(12(16)17)13(2,3)4)9-18-11-5-7-14-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLFTPWQDZHRZXCG-JTQLQIEISA-N
XLogP2.63
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid (CID 67449522) is tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid is C[C@@H](COc1ccncc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid?
The InChIKey is LFTPWQDZHRZXCG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(15(12(16)17)13(2,3)4)9-18-11-5-7-14-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid has a molecular weight of 252.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-pyridin-4-yloxypropan-2-yl]carbamic acid is sourced from PubChem (CID 67449522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).