tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate

C20H32N2O2 — CID 59271981

IUPACtert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H32N2O2/c1-15(2)21-12-18-14-22(19(23)24-20(3,4)5)13-17(18)11-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyXLWLLJJCHQLABW-ROUUACIJSA-N
MW332.49 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 59271981) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID59271981
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H32N2O2/c1-15(2)21-12-18-14-22(19(23)24-20(3,4)5)13-17(18)11-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyXLWLLJJCHQLABW-ROUUACIJSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 68618327
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate (CID 59271981) is tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XLWLLJJCHQLABW-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15(2)21-12-18-14-22(19(23)24-20(3,4)5)13-17(18)11-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59271981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).