9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C34H38ClN3O5 — CID 144574172

IUPAC9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H38ClN3O5/c1-21(28-18-23(35)16-15-22(28)19-36-32(40)43-34(2,3)4)37-31(39)30-14-9-17-38(30)33(41)42-20-29-26-12-7-5-10-24(26)25-11-6-8-13-27(25)29/h5-8,10-13,15-16,18,21,29-30H,9,14,17,19-20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyRFICNDRCRMGAJN-UHFFFAOYSA-N
MW604.15 g/mol
LogP6.96
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 144574172) has the molecular formula C34H38ClN3O5 and a molecular weight of 604.15 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID144574172
Molecular FormulaC34H38ClN3O5
Molecular Weight604.15 g/mol
Exact Mass603.25
IUPAC Name9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H38ClN3O5/c1-21(28-18-23(35)16-15-22(28)19-36-32(40)43-34(2,3)4)37-31(39)30-14-9-17-38(30)33(41)42-20-29-26-12-7-5-10-24(26)25-11-6-8-13-27(25)29/h5-8,10-13,15-16,18,21,29-30H,9,14,17,19-20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyRFICNDRCRMGAJN-UHFFFAOYSA-N
XLogP6.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 144574172) is 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(NC(=O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RFICNDRCRMGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O5/c1-21(28-18-23(35)16-15-22(28)19-36-32(40)43-34(2,3)4)37-31(39)30-14-9-17-38(30)33(41)42-20-29-26-12-7-5-10-24(26)25-11-6-8-13-27(25)29/h5-8,10-13,15-16,18,21,29-30H,9,14,17,19-20H2,1-4H3,(H,36,40)(H,37,39).
What are the key properties of 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 604.15 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144574172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).