tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate

C20H30N2O3 — CID 100985150

IUPACtert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-5-10-18(22(24)15-16-11-7-6-8-12-16)17-13-9-14-21(17)19(23)25-20(2,3)4/h5-8,11-12,17-18,24H,1,9-10,13-15H2,2-4H3/t17-,18-/m0/s1
InChIKeyZNOUYPPTXUYZSF-ROUUACIJSA-N
MW346.47 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 100985150) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate
PubChem CID100985150
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-5-10-18(22(24)15-16-11-7-6-8-12-16)17-13-9-14-21(17)19(23)25-20(2,3)4/h5-8,11-12,17-18,24H,1,9-10,13-15H2,2-4H3/t17-,18-/m0/s1
InChIKeyZNOUYPPTXUYZSF-ROUUACIJSA-N
XLogP4.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
tert-butyl N-benzyl-N-{2-[methoxy(methyl)carbamoyl]ethyl}carbamate
CID 44202092
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl (2-aminoethyl)(benzyl)carbamate
CID 2760958
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-Butyl benzyl(4-iodobutyl)carbamate
CID 22507617
Tert-butyl (3r)-3-(benzylamino)piperidine-1-carboxylate
CID 51698364
tert-butyl N-(2-amino-1-phenylethyl)-N-methylcarbamate
CID 70082235
Tert-butyl 3-amino-3-phenylpyrrolidine-1-carboxylate
CID 83693652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate (CID 100985150) is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate is C=CC[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZNOUYPPTXUYZSF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-10-18(22(24)15-16-11-7-6-8-12-16)17-13-9-14-21(17)19(23)25-20(2,3)4/h5-8,11-12,17-18,24H,1,9-10,13-15H2,2-4H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100985150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).