tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C17H34N4O4 — CID 18665370

IUPACtert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)CN
InChIInChI=1S/C17H34N4O4/c1-16(2,3)19-14(23)13-11-21(15(24)25-17(4,5)6)8-7-20(13)10-12(22)9-18/h12-13,22H,7-11,18H2,1-6H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyOKKWXDKUSYYLPE-STQMWFEESA-N
MW358.48 g/mol
LogP0.14
Rot. Bonds4

About tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 18665370) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID18665370
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Nametert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)CN
InChIInChI=1S/C17H34N4O4/c1-16(2,3)19-14(23)13-11-21(15(24)25-17(4,5)6)8-7-20(13)10-12(22)9-18/h12-13,22H,7-11,18H2,1-6H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyOKKWXDKUSYYLPE-STQMWFEESA-N
XLogP0.14
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665371
phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10384999
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10479997
tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 11399665
tert-butyl 3-(1-aminopropan-2-ylamino)pyrrolidine-1-carboxylate
CID 107239410
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 18665370) is tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)CN.
What is the InChIKey of tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is OKKWXDKUSYYLPE-STQMWFEESA-N. The full InChI is InChI=1S/C17H34N4O4/c1-16(2,3)19-14(23)13-11-21(15(24)25-17(4,5)6)8-7-20(13)10-12(22)9-18/h12-13,22H,7-11,18H2,1-6H3,(H,19,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 18665370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).