[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid

C16H25BN2O3 — CID 91490093

IUPAC[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1CN(B(C)O)C[C@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H25BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUBGMPHOZIANZEX-AEGPPILISA-N
MW304.20 g/mol
LogP1.31
Rot. Bonds6

About [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid

[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 91490093) has the molecular formula C16H25BN2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
PubChem CID91490093
Molecular FormulaC16H25BN2O3
Molecular Weight304.20 g/mol
Exact Mass304.20
IUPAC Name[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1CN(B(C)O)C[C@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H25BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUBGMPHOZIANZEX-AEGPPILISA-N
XLogP1.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 59016650
[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
CID 59091298
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid
CID 59091270
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026
ethyl (3R,4S)-3-methoxy-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 67914576
ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
CID 141319735
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 158882423

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid (CID 91490093) is [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid is CCOC(=O)[C@H]1CN(B(C)O)C[C@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is UBGMPHOZIANZEX-AEGPPILISA-N. The full InChI is InChI=1S/C16H25BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,4,10-11H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 304.20 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 91490093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).