tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

C15H27N3O3 — CID 71028223

IUPACtert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILES[H]/N=C/[C@H](CC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-6-11(8-16)17-13(19)12-7-10(2)9-18(12)14(20)21-15(3,4)5/h8,10-12,16H,6-7,9H2,1-5H3,(H,17,19)/b16-8+/t10-,11+,12+/m1/s1
InChIKeyVJHIWWSXAKWAOL-ZXGTYVIQSA-N
MW297.40 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 71028223) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID71028223
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILES[H]/N=C/[C@H](CC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-6-11(8-16)17-13(19)12-7-10(2)9-18(12)14(20)21-15(3,4)5/h8,10-12,16H,6-7,9H2,1-5H3,(H,17,19)/b16-8+/t10-,11+,12+/m1/s1
InChIKeyVJHIWWSXAKWAOL-ZXGTYVIQSA-N
XLogP2.18
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 91165438
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 4-hydroxy-2-[(2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 71029023
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate
CID 168909230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 71028223) is tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is [H]/N=C/[C@H](CC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is VJHIWWSXAKWAOL-ZXGTYVIQSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-6-11(8-16)17-13(19)12-7-10(2)9-18(12)14(20)21-15(3,4)5/h8,10-12,16H,6-7,9H2,1-5H3,(H,17,19)/b16-8+/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).