benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

C12H14N4O3 — CID 15965761

IUPACbenzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C12H14N4O3/c13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,17H,6-8H2/t10-,11+/m1/s1
InChIKeyRIMVJYHSULPFSY-MNOVXSKESA-N
MW262.27 g/mol
LogP1.68
Rot. Bonds3

About benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 15965761) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
PubChem CID15965761
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namebenzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C12H14N4O3/c13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,17H,6-8H2/t10-,11+/m1/s1
InChIKeyRIMVJYHSULPFSY-MNOVXSKESA-N
XLogP1.68
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 91266462
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (CID 15965761) is benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is [N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RIMVJYHSULPFSY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14N4O3/c13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,17H,6-8H2/t10-,11+/m1/s1.
What are the key properties of benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 15965761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).