tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate

C13H23N7O3 — CID 25215650

IUPACtert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])CC1O
InChIInChI=1S/C13H23N7O3/c1-13(2,3)23-12(22)18-10-4-8(6-16-19-14)9(5-11(10)21)7-17-20-15/h8-11,21H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10?,11?/m0/s1
InChIKeyYSINRKLBKKROLI-SAAXCQNUSA-N
MW325.37 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate

tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate (PubChem CID 25215650) has the molecular formula C13H23N7O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
PubChem CID25215650
Molecular FormulaC13H23N7O3
Molecular Weight325.37 g/mol
Exact Mass325.19
IUPAC Nametert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])CC1O
InChIInChI=1S/C13H23N7O3/c1-13(2,3)23-12(22)18-10-4-8(6-16-19-14)9(5-11(10)21)7-17-20-15/h8-11,21H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10?,11?/m0/s1
InChIKeyYSINRKLBKKROLI-SAAXCQNUSA-N
XLogP2.89
TPSA156.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
tert-butyl N-[(1R,2R,4S)-4-(aminomethyl)-2-hydroxycyclopentyl]carbamate
CID 139026814
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
CID 86734331
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate (CID 25215650) is tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1C[C@@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])CC1O.
What is the InChIKey of tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate?
The InChIKey is YSINRKLBKKROLI-SAAXCQNUSA-N. The full InChI is InChI=1S/C13H23N7O3/c1-13(2,3)23-12(22)18-10-4-8(6-16-19-14)9(5-11(10)21)7-17-20-15/h8-11,21H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10?,11?/m0/s1.
What are the key properties of tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate?
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate has a molecular weight of 325.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 25215650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).