[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid

C8H15BN4O3 — CID 59091281

IUPAC[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1[C@H](N=[N+]=[N-])CCN1B(C)O
InChIInChI=1S/C8H15BN4O3/c1-3-16-8(14)7-6(11-12-10)4-5-13(7)9(2)15/h6-7,15H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyAXXDPGZMYZFUJA-RNFRBKRXSA-N
MW226.04 g/mol
LogP0.41
Rot. Bonds4

About [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid

[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 59091281) has the molecular formula C8H15BN4O3 and a molecular weight of 226.04 g/mol. Its IUPAC name is [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
PubChem CID59091281
Molecular FormulaC8H15BN4O3
Molecular Weight226.04 g/mol
Exact Mass226.12
IUPAC Name[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1[C@H](N=[N+]=[N-])CCN1B(C)O
InChIInChI=1S/C8H15BN4O3/c1-3-16-8(14)7-6(11-12-10)4-5-13(7)9(2)15/h6-7,15H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyAXXDPGZMYZFUJA-RNFRBKRXSA-N
XLogP0.41
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 18643573
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
CID 140503452
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
CID 138984313
ethyl 1-(3-azidopropyl)piperidine-4-carboxylate
CID 61396666
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 161088010

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid (CID 59091281) is [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid is CCOC(=O)[C@H]1[C@H](N=[N+]=[N-])CCN1B(C)O.
What is the InChIKey of [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is AXXDPGZMYZFUJA-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H15BN4O3/c1-3-16-8(14)7-6(11-12-10)4-5-13(7)9(2)15/h6-7,15H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 226.04 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).