methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride

C15H26ClN5O3 — CID 175399297

IUPACmethyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)C(N)CC1CCCCC1.Cl
InChIInChI=1S/C15H25N5O3.ClH/c1-23-15(22)13-8-11(18-19-17)9-20(13)14(21)12(16)7-10-5-3-2-4-6-10;/h10-13H,2-9,16H2,1H3;1H/t11-,12?,13+;/m1./s1
InChIKeyVECCVOWOTZMSFQ-CSYBZOQDSA-N
MW359.86 g/mol
LogP2.16
Rot. Bonds5

About methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride (PubChem CID 175399297) has the molecular formula C15H26ClN5O3 and a molecular weight of 359.86 g/mol. Its IUPAC name is methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
PubChem CID175399297
Molecular FormulaC15H26ClN5O3
Molecular Weight359.86 g/mol
Exact Mass359.17
IUPAC Namemethyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)C(N)CC1CCCCC1.Cl
InChIInChI=1S/C15H25N5O3.ClH/c1-23-15(22)13-8-11(18-19-17)9-20(13)14(21)12(16)7-10-5-3-2-4-6-10;/h10-13H,2-9,16H2,1H3;1H/t11-,12?,13+;/m1./s1
InChIKeyVECCVOWOTZMSFQ-CSYBZOQDSA-N
XLogP2.16
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.16
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride (CID 175399297) is methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)C(N)CC1CCCCC1.Cl.
What is the InChIKey of methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is VECCVOWOTZMSFQ-CSYBZOQDSA-N. The full InChI is InChI=1S/C15H25N5O3.ClH/c1-23-15(22)13-8-11(18-19-17)9-20(13)14(21)12(16)7-10-5-3-2-4-6-10;/h10-13H,2-9,16H2,1H3;1H/t11-,12?,13+;/m1./s1.
What are the key properties of methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 175399297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).