tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate

C30H36ClN3O6 — CID 165439080

IUPACtert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)OCCl)(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C1
InChIInChI=1S/C30H36ClN3O6/c1-29(2,3)40-28(37)33-17-30(18-33,14-26(35)39-19-31)34-13-12-20(15-34)32-27(36)38-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,20,25H,12-19H2,1-3H3,(H,32,36)
InChIKeyIBCJIPMNVYUCOK-UHFFFAOYSA-N
MW570.09 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate (PubChem CID 165439080) has the molecular formula C30H36ClN3O6 and a molecular weight of 570.09 g/mol. Its IUPAC name is tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate
PubChem CID165439080
Molecular FormulaC30H36ClN3O6
Molecular Weight570.09 g/mol
Exact Mass569.23
IUPAC Nametert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)OCCl)(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C1
InChIInChI=1S/C30H36ClN3O6/c1-29(2,3)40-28(37)33-17-30(18-33,14-26(35)39-19-31)34-13-12-20(15-34)32-27(36)38-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,20,25H,12-19H2,1-3H3,(H,32,36)
InChIKeyIBCJIPMNVYUCOK-UHFFFAOYSA-N
XLogP4.72
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
9H-fluoren-9-ylmethyl (5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]diazinane-1-carboxylate
CID 163203435
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate (CID 165439080) is tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(=O)OCCl)(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate?
The InChIKey is IBCJIPMNVYUCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O6/c1-29(2,3)40-28(37)33-17-30(18-33,14-26(35)39-19-31)34-13-12-20(15-34)32-27(36)38-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,20,25H,12-19H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate has a molecular weight of 570.09 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 165439080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).