tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate

C13H24N4O4 — CID 86726820

IUPACtert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=[N-])C1CC1
InChIInChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,18-19H,4-7H2,1-3H3,(H,16,20)/t9-,10-,11-/m1/s1
InChIKeyUAYRLPIJFMMTSX-GMTAPVOTSA-N
MW300.36 g/mol
LogP1.57
Rot. Bonds7

About tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate

tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate (PubChem CID 86726820) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate
PubChem CID86726820
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Nametert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=[N-])C1CC1
InChIInChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,18-19H,4-7H2,1-3H3,(H,16,20)/t9-,10-,11-/m1/s1
InChIKeyUAYRLPIJFMMTSX-GMTAPVOTSA-N
XLogP1.57
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate (CID 86726820) is tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=[N-])C1CC1.
What is the InChIKey of tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate?
The InChIKey is UAYRLPIJFMMTSX-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,18-19H,4-7H2,1-3H3,(H,16,20)/t9-,10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate?
tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamate is sourced from PubChem (CID 86726820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).