[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid

C22H17N3O4 — CID 174160802

IUPAC[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
SMILESO=Cc1ccc2c(-c3ccccc3[C@H](Cc3ccccn3)NC(=O)O)noc2c1
InChIInChI=1S/C22H17N3O4/c26-13-14-8-9-18-20(11-14)29-25-21(18)17-7-2-1-6-16(17)19(24-22(27)28)12-15-5-3-4-10-23-15/h1-11,13,19,24H,12H2,(H,27,28)/t19-/m0/s1
InChIKeyRQPYDTOWDUHLGG-IBGZPJMESA-N
MW387.40 g/mol
LogP4.25
Rot. Bonds6

About [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid

[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid (PubChem CID 174160802) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
PubChem CID174160802
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
SMILESO=Cc1ccc2c(-c3ccccc3[C@H](Cc3ccccn3)NC(=O)O)noc2c1
InChIInChI=1S/C22H17N3O4/c26-13-14-8-9-18-20(11-14)29-25-21(18)17-7-2-1-6-16(17)19(24-22(27)28)12-15-5-3-4-10-23-15/h1-11,13,19,24H,12H2,(H,27,28)/t19-/m0/s1
InChIKeyRQPYDTOWDUHLGG-IBGZPJMESA-N
XLogP4.25
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848047
[(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174160899
[2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid
CID 174200464
[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174200254
[1-[2-(7-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848246
tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate
CID 86675997
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
CID 174204337
(1-phenyl-2-pyridin-2-ylethyl)carbamic acid
CID 134541861
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174203870
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate
CID 164915461

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?
The IUPAC name of [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid (CID 174160802) is [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid is O=Cc1ccc2c(-c3ccccc3[C@H](Cc3ccccn3)NC(=O)O)noc2c1.
What is the InChIKey of [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?
The InChIKey is RQPYDTOWDUHLGG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17N3O4/c26-13-14-8-9-18-20(11-14)29-25-21(18)17-7-2-1-6-16(17)19(24-22(27)28)12-15-5-3-4-10-23-15/h1-11,13,19,24H,12H2,(H,27,28)/t19-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?
[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid has a molecular weight of 387.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid is sourced from PubChem (CID 174160802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).