tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate

C17H32N2O3 — CID 98512771

IUPACtert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C[C@H](C)O1
InChIInChI=1S/C17H32N2O3/c1-13-9-18(10-14(2)21-13)11-15-7-6-8-19(12-15)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyQSDFANNBERHBAI-ZNMIVQPWSA-N
MW312.45 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 98512771) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID98512771
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C[C@H](C)O1
InChIInChI=1S/C17H32N2O3/c1-13-9-18(10-14(2)21-13)11-15-7-6-8-19(12-15)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyQSDFANNBERHBAI-ZNMIVQPWSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate
CID 102561136
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate (CID 98512771) is tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate is C[C@@H]1CN(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C[C@H](C)O1.
What is the InChIKey of tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QSDFANNBERHBAI-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13-9-18(10-14(2)21-13)11-15-7-6-8-19(12-15)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14+,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 98512771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).