tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate

C22H34N4O5 — CID 101407699

IUPACtert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=[N+]=[N-])[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H34N4O5/c1-21(2,3)31-20(27)25-17(12-9-13-24-26-23)19(18-15-29-22(4,5)30-18)28-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3,(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyZTOKHPZKKPCDOV-GBESFXJTSA-N
MW434.54 g/mol
LogP4.71
Rot. Bonds10

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

tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate (PubChem CID 101407699) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
PubChem CID101407699
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=[N+]=[N-])[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H34N4O5/c1-21(2,3)31-20(27)25-17(12-9-13-24-26-23)19(18-15-29-22(4,5)30-18)28-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3,(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyZTOKHPZKKPCDOV-GBESFXJTSA-N
XLogP4.71
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 10864439
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 132577378
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(2S)-3-hydroxy-3-methyl-1-phenylbutan-2-yl]-2-phenylmethoxypropanamide
CID 11455895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate (CID 101407699) is tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN=[N+]=[N-])[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The InChIKey is ZTOKHPZKKPCDOV-GBESFXJTSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-21(2,3)31-20(27)25-17(12-9-13-24-26-23)19(18-15-29-22(4,5)30-18)28-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3,(H,25,27)/t17-,18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate is sourced from PubChem (CID 101407699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).