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

C20H30N2O4 — CID 57083504

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16-17,21H,5,11-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyCRHKYBPMCRSTHO-SJORKVTESA-N
MW362.47 g/mol
LogP2.96
Rot. Bonds5

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

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate (PubChem CID 57083504) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate
PubChem CID57083504
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16-17,21H,5,11-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyCRHKYBPMCRSTHO-SJORKVTESA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate (CID 57083504) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate?
The InChIKey is CRHKYBPMCRSTHO-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16-17,21H,5,11-14H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(benzylamino)piperidine-1,3-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.96, 5 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-(benzylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 57083504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).