tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate

C13H26N2O3 — CID 58007390

IUPACtert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCO
InChIInChI=1S/C13H26N2O3/c1-11-10-15(12(17)18-13(2,3)4)8-7-14(11)6-5-9-16/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYUKCGCFJZWVIOU-NSHDSACASA-N
MW258.36 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate (PubChem CID 58007390) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
PubChem CID58007390
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCO
InChIInChI=1S/C13H26N2O3/c1-11-10-15(12(17)18-13(2,3)4)8-7-14(11)6-5-9-16/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYUKCGCFJZWVIOU-NSHDSACASA-N
XLogP1.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
CID 157063103
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
CID 170456420
tert-butyl (3S)-3-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 177302136
tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate
CID 58735548
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
CID 56785628
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate (CID 58007390) is tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCO.
What is the InChIKey of tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is YUKCGCFJZWVIOU-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11-10-15(12(17)18-13(2,3)4)8-7-14(11)6-5-9-16/h11,16H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58007390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).