tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate

C21H28N2O2 — CID 175358217

IUPACtert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc2ccccc12
InChIInChI=1S/C21H28N2O2/c1-15(18-11-7-9-16-8-5-6-10-19(16)18)22-17-12-13-23(14-17)20(24)25-21(2,3)4/h5-11,15,17,22H,12-14H2,1-4H3/t15-,17-/m0/s1
InChIKeyXGAGPDINHYNUKV-RDJZCZTQSA-N
MW340.47 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 175358217) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
PubChem CID175358217
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc2ccccc12
InChIInChI=1S/C21H28N2O2/c1-15(18-11-7-9-16-8-5-6-10-19(16)18)22-17-12-13-23(14-17)20(24)25-21(2,3)4/h5-11,15,17,22H,12-14H2,1-4H3/t15-,17-/m0/s1
InChIKeyXGAGPDINHYNUKV-RDJZCZTQSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070
tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239371
methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 67406803
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
N-(1-naphthalen-1-ylethyl)cyclopropanamine
CID 16775384
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate (CID 175358217) is tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate is C[C@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XGAGPDINHYNUKV-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15(18-11-7-9-16-8-5-6-10-19(16)18)22-17-12-13-23(14-17)20(24)25-21(2,3)4/h5-11,15,17,22H,12-14H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).