(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C31H31N3O4 — CID 129137963

IUPAC(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCCCC#N)cc2o1
InChIInChI=1S/C31H31N3O4/c1-21-24(22-10-3-2-4-11-22)12-9-13-25(21)30-33-26-18-23(20-34-16-7-5-14-27(34)31(35)36)28(19-29(26)38-30)37-17-8-6-15-32/h2-4,9-13,18-19,27H,5-8,14,16-17,20H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyDCSUWIPRZKZFBT-MHZLTWQESA-N
MW509.61 g/mol
LogP6.59
Rot. Bonds9

About (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137963) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137963
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCCCC#N)cc2o1
InChIInChI=1S/C31H31N3O4/c1-21-24(22-10-3-2-4-11-22)12-9-13-25(21)30-33-26-18-23(20-34-16-7-5-14-27(34)31(35)36)28(19-29(26)38-30)37-17-8-6-15-32/h2-4,9-13,18-19,27H,5-8,14,16-17,20H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyDCSUWIPRZKZFBT-MHZLTWQESA-N
XLogP6.59
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Hydroxy-naphthalen-1-YL)-1,3-benzooxazol-6-OL
CID 4369550
US11572366, Example 11
CID 129138000
2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
Nocarbenzoxazole G
CID 137133304
2-(4-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol
CID 135503567
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
CID 70696411
[5-(Benzooxazol-5-ylmethoxy)-2-cyano-phenoxy]-o-tolyl-acetic acid (0.5H2O)
CID 10621704
2-(3-(5-(3,5-Difluorophenyl)benzo[d]oxazol-2-yl)-4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 21884395
2-(2-Methoxy-5-(5-(4-methoxyphenyl)benzo[d]oxazol-2-yl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 44340022
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
CID 45137751
6-(3-Piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
CID 45137909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137963) is (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCCCC#N)cc2o1.
What is the InChIKey of (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DCSUWIPRZKZFBT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31N3O4/c1-21-24(22-10-3-2-4-11-22)12-9-13-25(21)30-33-26-18-23(20-34-16-7-5-14-27(34)31(35)36)28(19-29(26)38-30)37-17-8-6-15-32/h2-4,9-13,18-19,27H,5-8,14,16-17,20H2,1H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 509.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(3-cyanopropoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).