tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

C34H56N4O8 — CID 25179082

IUPACtritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H56N4O8/c1-32(2,3)44-29(40)36-19-14-20-38(31(42)46-34(7,8)9)24-23-37(30(41)45-33(4,5)6)18-13-17-35(21-22-36)25-28(39)43-26-27-15-11-10-12-16-27/h10-12,15-16H,13-14,17-26H2,1-9H3
InChIKeyUHQLDCDITMRODC-UHFFFAOYSA-N
MW648.84 g/mol
LogP5.54
Rot. Bonds4

About tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (PubChem CID 25179082) has the molecular formula C34H56N4O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
PubChem CID25179082
Molecular FormulaC34H56N4O8
Molecular Weight648.84 g/mol
Exact Mass648.41
IUPAC Nametritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H56N4O8/c1-32(2,3)44-29(40)36-19-14-20-38(31(42)46-34(7,8)9)24-23-37(30(41)45-33(4,5)6)18-13-17-35(21-22-36)25-28(39)43-26-27-15-11-10-12-16-27/h10-12,15-16H,13-14,17-26H2,1-9H3
InChIKeyUHQLDCDITMRODC-UHFFFAOYSA-N
XLogP5.54
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate with MolForge

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Related Compounds

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
tert-butyl 2-[4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166766319
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The IUPAC name of tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (CID 25179082) is tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.
What is the SMILES notation for tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The canonical SMILES for tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The InChIKey is UHQLDCDITMRODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O8/c1-32(2,3)44-29(40)36-19-14-20-38(31(42)46-34(7,8)9)24-23-37(30(41)45-33(4,5)6)18-13-17-35(21-22-36)25-28(39)43-26-27-15-11-10-12-16-27/h10-12,15-16H,13-14,17-26H2,1-9H3.
What are the key properties of tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate has a molecular weight of 648.84 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is sourced from PubChem (CID 25179082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).