tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate

C20H38N2O3 — CID 59625268

IUPACtert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
SMILESCC(C)CN[C@H]1C[C@@H](C2(O)CCCCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N2O3/c1-15(2)12-21-17-11-16(20(24)9-7-6-8-10-20)13-22(14-17)18(23)25-19(3,4)5/h15-17,21,24H,6-14H2,1-5H3/t16-,17+/m1/s1
InChIKeySNXWOWCQDXTPBK-SJORKVTESA-N
MW354.54 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate (PubChem CID 59625268) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
PubChem CID59625268
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Nametert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
SMILESCC(C)CN[C@H]1C[C@@H](C2(O)CCCCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N2O3/c1-15(2)12-21-17-11-16(20(24)9-7-6-8-10-20)13-22(14-17)18(23)25-19(3,4)5/h15-17,21,24H,6-14H2,1-5H3/t16-,17+/m1/s1
InChIKeySNXWOWCQDXTPBK-SJORKVTESA-N
XLogP3.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate (CID 59625268) is tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate is CC(C)CN[C@H]1C[C@@H](C2(O)CCCCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
The InChIKey is SNXWOWCQDXTPBK-SJORKVTESA-N. The full InChI is InChI=1S/C20H38N2O3/c1-15(2)12-21-17-11-16(20(24)9-7-6-8-10-20)13-22(14-17)18(23)25-19(3,4)5/h15-17,21,24H,6-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(1-hydroxycyclohexyl)-5-(2-methylpropylamino)piperidine-1-carboxylate is sourced from PubChem (CID 59625268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).