tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate

C16H22N4O3 — CID 71242971

IUPACtert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(21)20-9-13(18-19-17)14(10-20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyWLOFXVIPKYWHJD-KBPBESRZSA-N
MW318.38 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 71242971) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID71242971
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(21)20-9-13(18-19-17)14(10-20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyWLOFXVIPKYWHJD-KBPBESRZSA-N
XLogP3.50
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate (CID 71242971) is tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is WLOFXVIPKYWHJD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,3)23-15(21)20-9-13(18-19-17)14(10-20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71242971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).