tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

C15H27N3O4 — CID 170263821

IUPACtert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(21)18-10-11(19)9-12(18)13(20)17-7-5-16(4)6-8-17/h11-12,19H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyTYHOCDFGFZYWCM-NEPJUHHUSA-N
MW313.40 g/mol
LogP0.13
Rot. Bonds1

About tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 170263821) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID170263821
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(21)18-10-11(19)9-12(18)13(20)17-7-5-16(4)6-8-17/h11-12,19H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyTYHOCDFGFZYWCM-NEPJUHHUSA-N
XLogP0.13
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl 4-(aminomethyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 67582262
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
tert-butyl (2R,5S)-5-amino-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444299
tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 91546993
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59568160
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 170263821) is tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is CN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is TYHOCDFGFZYWCM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-15(2,3)22-14(21)18-10-11(19)9-12(18)13(20)17-7-5-16(4)6-8-17/h11-12,19H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170263821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).