[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid

C20H21N3O5 — CID 67778322

IUPAC[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccc(-c2nc3ccc(OCC4CC4)cc3o2)nc1)NC(=O)O
InChIInChI=1S/C20H21N3O5/c1-12(22-20(24)25)10-26-15-5-7-17(21-9-15)19-23-16-6-4-14(8-18(16)28-19)27-11-13-2-3-13/h4-9,12-13,22H,2-3,10-11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyRWHLXEQTDRAJEF-LBPRGKRZSA-N
MW383.40 g/mol
LogP3.71
Rot. Bonds8

About [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid

[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid (PubChem CID 67778322) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
PubChem CID67778322
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccc(-c2nc3ccc(OCC4CC4)cc3o2)nc1)NC(=O)O
InChIInChI=1S/C20H21N3O5/c1-12(22-20(24)25)10-26-15-5-7-17(21-9-15)19-23-16-6-4-14(8-18(16)28-19)27-11-13-2-3-13/h4-9,12-13,22H,2-3,10-11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyRWHLXEQTDRAJEF-LBPRGKRZSA-N
XLogP3.71
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid (CID 67778322) is [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid is C[C@@H](COc1ccc(-c2nc3ccc(OCC4CC4)cc3o2)nc1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The InChIKey is RWHLXEQTDRAJEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(22-20(24)25)10-26-15-5-7-17(21-9-15)19-23-16-6-4-14(8-18(16)28-19)27-11-13-2-3-13/h4-9,12-13,22H,2-3,10-11H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid has a molecular weight of 383.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid is sourced from PubChem (CID 67778322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).