benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C27H30FN3O3 — CID 163510910

IUPACbenzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN1NN(C)c2c1ccc([C@@H](CC(=O)OCc1ccccc1)c1ccc(C)c(CO)c1)c2F
InChIInChI=1S/C27H30FN3O3/c1-4-31-24-13-12-22(26(28)27(24)30(3)29-31)23(20-11-10-18(2)21(14-20)16-32)15-25(33)34-17-19-8-6-5-7-9-19/h5-14,23,29,32H,4,15-17H2,1-3H3/t23-/m0/s1
InChIKeyDCPPKLRIWAWSLI-QHCPKHFHSA-N
MW463.55 g/mol
LogP4.59
Rot. Bonds8

About benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 163510910) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID163510910
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Namebenzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN1NN(C)c2c1ccc([C@@H](CC(=O)OCc1ccccc1)c1ccc(C)c(CO)c1)c2F
InChIInChI=1S/C27H30FN3O3/c1-4-31-24-13-12-22(26(28)27(24)30(3)29-31)23(20-11-10-18(2)21(14-20)16-32)15-25(33)34-17-19-8-6-5-7-9-19/h5-14,23,29,32H,4,15-17H2,1-3H3/t23-/m0/s1
InChIKeyDCPPKLRIWAWSLI-QHCPKHFHSA-N
XLogP4.59
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate
CID 123507901
Ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 123963595
Benzyl 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 124141587
benzyl (3S)-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 124144041
benzyl (3R)-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 124144044
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142057
Benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142207
benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 142376460
Ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 144867301
benzyl (3S)-3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 156097798
benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 163674629
Tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate
CID 70940940

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 163510910) is benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCN1NN(C)c2c1ccc([C@@H](CC(=O)OCc1ccccc1)c1ccc(C)c(CO)c1)c2F.
What is the InChIKey of benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is DCPPKLRIWAWSLI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-4-31-24-13-12-22(26(28)27(24)30(3)29-31)23(20-11-10-18(2)21(14-20)16-32)15-25(33)34-17-19-8-6-5-7-9-19/h5-14,23,29,32H,4,15-17H2,1-3H3/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 463.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 163510910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).