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

C17H30N2O4 — CID 129493476

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCC1CC1
InChIInChI=1S/C17H30N2O4/c1-5-22-15(20)13-11-19(16(21)23-17(2,3)4)9-8-14(13)18-10-12-6-7-12/h12-14,18H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyNPSHVVRMROUXMA-ZIAGYGMSSA-N
MW326.44 g/mol
LogP2.17
Rot. Bonds5

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

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate (PubChem CID 129493476) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
PubChem CID129493476
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCC1CC1
InChIInChI=1S/C17H30N2O4/c1-5-22-15(20)13-11-19(16(21)23-17(2,3)4)9-8-14(13)18-10-12-6-7-12/h12-14,18H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyNPSHVVRMROUXMA-ZIAGYGMSSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
CID 70112762
4-(cyclopropylmethylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 154574961
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
tert-butyl 4-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]piperidine-1-carboxylate
CID 107241575
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate (CID 129493476) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCC1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate?
The InChIKey is NPSHVVRMROUXMA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-5-22-15(20)13-11-19(16(21)23-17(2,3)4)9-8-14(13)18-10-12-6-7-12/h12-14,18H,5-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.17, 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,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 129493476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).