N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid

C16H26N5O7- — CID 118987176

IUPACN-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](N(C(=O)[O-])C(C)(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H25N5O3.C2H2O4/c1-14(2,3)19(13(21)22)11-8-9(12(20)18(4)5)6-7-10(11)16-17-15;3-1(4)2(5)6/h9-11H,6-8H2,1-5H3,(H,21,22);(H,3,4)(H,5,6)/p-1/t9-,10-,11+;/m0./s1
InChIKeyBPGKFRRCMDGZGF-PBDVDRNWSA-M
MW400.41 g/mol
LogP0.52
Rot. Bonds3

About N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid

N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid (PubChem CID 118987176) has the molecular formula C16H26N5O7- and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid
PubChem CID118987176
Molecular FormulaC16H26N5O7-
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC NameN-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](N(C(=O)[O-])C(C)(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H25N5O3.C2H2O4/c1-14(2,3)19(13(21)22)11-8-9(12(20)18(4)5)6-7-10(11)16-17-15;3-1(4)2(5)6/h9-11H,6-8H2,1-5H3,(H,21,22);(H,3,4)(H,5,6)/p-1/t9-,10-,11+;/m0./s1
InChIKeyBPGKFRRCMDGZGF-PBDVDRNWSA-M
XLogP0.52
TPSA187.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'diketo_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 N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid?
The IUPAC name of N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid (CID 118987176) is N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid.
What is the SMILES notation for N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid?
The canonical SMILES for N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid is CN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](N(C(=O)[O-])C(C)(C)C)C1.O=C(O)C(=O)O.
What is the InChIKey of N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid?
The InChIKey is BPGKFRRCMDGZGF-PBDVDRNWSA-M. The full InChI is InChI=1S/C14H25N5O3.C2H2O4/c1-14(2,3)19(13(21)22)11-8-9(12(20)18(4)5)6-7-10(11)16-17-15;3-1(4)2(5)6/h9-11H,6-8H2,1-5H3,(H,21,22);(H,3,4)(H,5,6)/p-1/t9-,10-,11+;/m0./s1.
What are the key properties of N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid?
N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid has a molecular weight of 400.41 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid is sourced from PubChem (CID 118987176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).