tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C17H30N4O3 — CID 124874421

IUPACtert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](CCn1cccn1)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C17H30N4O3/c1-13(6-9-21-8-5-7-19-21)18-10-14-11-20(12-15(14)22)16(23)24-17(2,3)4/h5,7-8,13-15,18,22H,6,9-12H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyVKIMARWSWJXZSU-RBSFLKMASA-N
MW338.45 g/mol
LogP1.48
Rot. Bonds6

About tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 124874421) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID124874421
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](CCn1cccn1)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C17H30N4O3/c1-13(6-9-21-8-5-7-19-21)18-10-14-11-20(12-15(14)22)16(23)24-17(2,3)4/h5,7-8,13-15,18,22H,6,9-12H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyVKIMARWSWJXZSU-RBSFLKMASA-N
XLogP1.48
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
N-(cyclobutylmethyl)-4-pyrazol-1-ylbutan-2-amine
CID 115977534
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl 3-amino-4-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 155896845
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
2,2-dimethyl-3-(4-pyrazol-1-ylbutan-2-ylamino)propan-1-ol
CID 115977842
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
(2R)-1-(4-pyrazol-1-ylbutan-2-ylamino)propan-2-ol
CID 103952260
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 124874421) is tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate is C[C@H](CCn1cccn1)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VKIMARWSWJXZSU-RBSFLKMASA-N. The full InChI is InChI=1S/C17H30N4O3/c1-13(6-9-21-8-5-7-19-21)18-10-14-11-20(12-15(14)22)16(23)24-17(2,3)4/h5,7-8,13-15,18,22H,6,9-12H2,1-4H3/t13-,14-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124874421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).