benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate

C31H27ClN4O2 — CID 51341293

IUPACbenzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2Cl)N2CCC[C@H]2C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C31H27ClN4O2/c1-22-17-19-24(20-18-22)31(23-10-3-2-4-11-23,25-12-5-6-13-26(25)32)35-21-9-16-29(35)30(37)38-36-28-15-8-7-14-27(28)33-34-36/h2-8,10-15,17-20,29H,9,16,21H2,1H3/t29-,31?/m0/s1
InChIKeyFXBRYCWCCSDBFC-QHSFNAQHSA-N
MW523.04 g/mol
LogP5.80
Rot. Bonds6

About benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate

benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate (PubChem CID 51341293) has the molecular formula C31H27ClN4O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate
PubChem CID51341293
Molecular FormulaC31H27ClN4O2
Molecular Weight523.04 g/mol
Exact Mass522.18
IUPAC Namebenzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2Cl)N2CCC[C@H]2C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C31H27ClN4O2/c1-22-17-19-24(20-18-22)31(23-10-3-2-4-11-23,25-12-5-6-13-26(25)32)35-21-9-16-29(35)30(37)38-36-28-15-8-7-14-27(28)33-34-36/h2-8,10-15,17-20,29H,9,16,21H2,1H3/t29-,31?/m0/s1
InChIKeyFXBRYCWCCSDBFC-QHSFNAQHSA-N
XLogP5.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate (CID 51341293) is benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate is Cc1ccc(C(c2ccccc2)(c2ccccc2Cl)N2CCC[C@H]2C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate?
The InChIKey is FXBRYCWCCSDBFC-QHSFNAQHSA-N. The full InChI is InChI=1S/C31H27ClN4O2/c1-22-17-19-24(20-18-22)31(23-10-3-2-4-11-23,25-12-5-6-13-26(25)32)35-21-9-16-29(35)30(37)38-36-28-15-8-7-14-27(28)33-34-36/h2-8,10-15,17-20,29H,9,16,21H2,1H3/t29-,31?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate?
benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate has a molecular weight of 523.04 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 51341293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).