1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate

C20H38N2O4 — CID 70112762

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
SMILESCCCCCCCN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O4/c1-6-8-9-10-11-13-21-17-12-14-22(19(24)26-20(3,4)5)15-16(17)18(23)25-7-2/h16-17,21H,6-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyYACMIHMNAFXFES-SJORKVTESA-N
MW370.53 g/mol
LogP3.74
Rot. Bonds9

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate (PubChem CID 70112762) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
PubChem CID70112762
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
SMILESCCCCCCCN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O4/c1-6-8-9-10-11-13-21-17-12-14-22(19(24)26-20(3,4)5)15-16(17)18(23)25-7-2/h16-17,21H,6-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyYACMIHMNAFXFES-SJORKVTESA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate (CID 70112762) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate is CCCCCCCN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate?
The InChIKey is YACMIHMNAFXFES-SJORKVTESA-N. The full InChI is InChI=1S/C20H38N2O4/c1-6-8-9-10-11-13-21-17-12-14-22(19(24)26-20(3,4)5)15-16(17)18(23)25-7-2/h16-17,21H,6-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate has a molecular weight of 370.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 70112762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).