tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate

C11H20N4O4 — CID 102168738

IUPACtert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H20N4O4/c1-11(2,3)19-10(18)13-7-4-6(5-16)9(17)8(7)14-15-12/h6-9,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+/m1/s1
InChIKeyKDUIYLGCAQIGMV-HXFLIBJXSA-N
MW272.31 g/mol
LogP0.93
Rot. Bonds3

About tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate

tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate (PubChem CID 102168738) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
PubChem CID102168738
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Nametert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H20N4O4/c1-11(2,3)19-10(18)13-7-4-6(5-16)9(17)8(7)14-15-12/h6-9,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+/m1/s1
InChIKeyKDUIYLGCAQIGMV-HXFLIBJXSA-N
XLogP0.93
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
CID 121422157
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
CID 25215650
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate
CID 118563874
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
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733
trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
CID 59974124
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate (CID 102168738) is tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate?
The InChIKey is KDUIYLGCAQIGMV-HXFLIBJXSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-11(2,3)19-10(18)13-7-4-6(5-16)9(17)8(7)14-15-12/h6-9,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate has a molecular weight of 272.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate is sourced from PubChem (CID 102168738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).