tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate

C15H28N2O3 — CID 66583035

IUPACtert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-6-16-13(11-17)10-12-4-8-19-9-5-12/h12-13,16H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyRWMADNVEMPIFCQ-ZDUSSCGKSA-N
MW284.40 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 66583035) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate
PubChem CID66583035
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-6-16-13(11-17)10-12-4-8-19-9-5-12/h12-13,16H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyRWMADNVEMPIFCQ-ZDUSSCGKSA-N
XLogP2.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl N-[2-amino-1-(oxan-3-yl)ethyl]carbamate
CID 63738041
Tert-butyl 3-(morpholin-3-yl)piperidine-1-carboxylate
CID 82379221
Tert-butyl 4-amino-9-oxa-1-azaspiro[5.5]undecane-1-carboxylate
CID 129980991
Tert-butyl 7-amino-3-oxa-9-azaspiro(5.5)undecane-9-carboxylate
CID 137935773
Tert-butyl 3-[(piperidin-4-yl)methyl]morpholine-4-carboxylate
CID 165828253
Tert-butyl 3-(oxolan-3-yl)piperazine-1-carboxylate
CID 165830974
tert-butyl N-[(5R)-9-oxa-1-azaspiro[5.5]undecan-5-yl]carbamate
CID 134959850
Tert-butyl 3-(oxan-4-yl)piperazine-1-carboxylate
CID 134969186
Ethyl 4-{[3-(tetrahydrofuran-3-yl)propyl]amino}piperidine-1-carboxylate
CID 50968207
tert-butyl N-[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamate
CID 24849264
tert-butyl N-[(2S)-1-(methylamino)-3-(oxan-3-yl)propan-2-yl]carbamate
CID 24849301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate (CID 66583035) is tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](CC2CCOCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is RWMADNVEMPIFCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-6-16-13(11-17)10-12-4-8-19-9-5-12/h12-13,16H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(oxan-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66583035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).