CID 159671594

C62H127BN6NaO18 — CID 159671594

IUPAC—
SMILESC.C.CN(C)C(=O)OC(C)(C)C.CN(C)C(=O)OC(C)(C)C.CO.CO.C[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(O)CCN1C(=O)OC(C)(C)C.[B].[H-].[Na+]
InChIInChI=1S/2C11H21NO3.2C11H19NO3.2C7H15NO2.2CH4O.2CH4.B.Na.H/c4*1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;2*1-7(2,3)10-6(9)8(4)5;2*1-2;;;;;/h2*8-9,13H,5-7H2,1-4H3;2*8H,5-7H2,1-4H3;2*1-5H3;2*2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1/t2*8-,9?;2*8-;;;;;;;;;/m1010........./s1
InChIKeyCLFAMQVFWVPDPV-QSSRJILWSA-N
MW1278.52 g/mol
LogP7.67
Rot. Bonds

About CID 159671594

CID 159671594 (PubChem CID 159671594) has the molecular formula C62H127BN6NaO18 and a molecular weight of 1278.52 g/mol.

Molecular Properties

Compound NameCID 159671594
PubChem CID159671594
Molecular FormulaC62H127BN6NaO18
Molecular Weight1278.52 g/mol
Exact Mass1277.92
IUPAC Name—
SMILESC.C.CN(C)C(=O)OC(C)(C)C.CN(C)C(=O)OC(C)(C)C.CO.CO.C[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(O)CCN1C(=O)OC(C)(C)C.[B].[H-].[Na+]
InChIInChI=1S/2C11H21NO3.2C11H19NO3.2C7H15NO2.2CH4O.2CH4.B.Na.H/c4*1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;2*1-7(2,3)10-6(9)8(4)5;2*1-2;;;;;/h2*8-9,13H,5-7H2,1-4H3;2*8H,5-7H2,1-4H3;2*1-5H3;2*2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1/t2*8-,9?;2*8-;;;;;;;;;/m1010........./s1
InChIKeyCLFAMQVFWVPDPV-QSSRJILWSA-N
XLogP7.67
TPSA292.30 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.52
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 160752889
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpiperidine-1-carboxylate
CID 119029022
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopiperidine-1-carboxylate
CID 141148809
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl 2-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 174717068
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976

Frequently Asked Questions

What is the IUPAC name of CID 159671594?
The IUPAC name of CID 159671594 (CID 159671594) is not available.
What is the SMILES notation for CID 159671594?
The canonical SMILES for CID 159671594 is C.C.CN(C)C(=O)OC(C)(C)C.CN(C)C(=O)OC(C)(C)C.CO.CO.C[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(O)CCN1C(=O)OC(C)(C)C.[B].[H-].[Na+].
What is the InChIKey of CID 159671594?
The InChIKey is CLFAMQVFWVPDPV-QSSRJILWSA-N. The full InChI is InChI=1S/2C11H21NO3.2C11H19NO3.2C7H15NO2.2CH4O.2CH4.B.Na.H/c4*1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4;2*1-7(2,3)10-6(9)8(4)5;2*1-2;;;;;/h2*8-9,13H,5-7H2,1-4H3;2*8H,5-7H2,1-4H3;2*1-5H3;2*2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1/t2*8-,9?;2*8-;;;;;;;;;/m1010........./s1.
What are the key properties of CID 159671594?
CID 159671594 has a molecular weight of 1278.52 g/mol, XLogP of 7.67, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159671594 is sourced from PubChem (CID 159671594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).