tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

C16H27N5O4 — CID 71167965

IUPACtert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)NCC(O)Cn2ccnc2)C1
InChIInChI=1S/C16H27N5O4/c1-16(2,3)25-15(24)21-7-5-18-13(10-21)14(23)19-8-12(22)9-20-6-4-17-11-20/h4,6,11-13,18,22H,5,7-10H2,1-3H3,(H,19,23)/t12?,13-/m1/s1
InChIKeyQTSFEVUQVPCYMO-ZGTCLIOFSA-N
MW353.42 g/mol
LogP-0.43
Rot. Bonds5

About tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 71167965) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
PubChem CID71167965
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Nametert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)NCC(O)Cn2ccnc2)C1
InChIInChI=1S/C16H27N5O4/c1-16(2,3)25-15(24)21-7-5-18-13(10-21)14(23)19-8-12(22)9-20-6-4-17-11-20/h4,6,11-13,18,22H,5,7-10H2,1-3H3,(H,19,23)/t12?,13-/m1/s1
InChIKeyQTSFEVUQVPCYMO-ZGTCLIOFSA-N
XLogP-0.43
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 3-(cyclobutylcarbamoyl)piperazine-1-carboxylate
CID 146026822
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate
CID 154766352
N-(1-imidazol-1-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 43695426
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
1-imidazol-1-yl-3-(propan-2-ylamino)propan-2-ol
CID 43165900
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (CID 71167965) is tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)NCC(O)Cn2ccnc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is QTSFEVUQVPCYMO-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-16(2,3)25-15(24)21-7-5-18-13(10-21)14(23)19-8-12(22)9-20-6-4-17-11-20/h4,6,11-13,18,22H,5,7-10H2,1-3H3,(H,19,23)/t12?,13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71167965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).