tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate

C16H29NO5 — CID 177330558

IUPACtert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate
SMILESC=CCOC[C@@H]1C[C@H](OCOC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-6-7-20-11-13-8-14(21-12-19-5)10-17(9-13)15(18)22-16(2,3)4/h6,13-14H,1,7-12H2,2-5H3/t13-,14+/m1/s1
InChIKeySBCLAYZMDGQDKA-KGLIPLIRSA-N
MW315.41 g/mol
LogP2.44
Rot. Bonds7

About tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate (PubChem CID 177330558) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate
PubChem CID177330558
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate
SMILESC=CCOC[C@@H]1C[C@H](OCOC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-6-7-20-11-13-8-14(21-12-19-5)10-17(9-13)15(18)22-16(2,3)4/h6,13-14H,1,7-12H2,2-5H3/t13-,14+/m1/s1
InChIKeySBCLAYZMDGQDKA-KGLIPLIRSA-N
XLogP2.44
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533
tert-butyl (3S)-3-amino-5-(2-methoxyethoxymethoxy)piperidine-1-carboxylate
CID 175547813
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657808
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate (CID 177330558) is tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate is C=CCOC[C@@H]1C[C@H](OCOC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The InChIKey is SBCLAYZMDGQDKA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-7-20-11-13-8-14(21-12-19-5)10-17(9-13)15(18)22-16(2,3)4/h6,13-14H,1,7-12H2,2-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 177330558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).