tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate

C22H27N7O5 — CID 11397230

IUPACtert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@@H]1Cn1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C22H27N7O5/c1-22(2,3)34-21(32)29-12-16(26-27-23)11-17(29)13-28-10-9-18(24-19(28)30)25-20(31)33-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,24,25,30,31)/t16-,17+/m0/s1
InChIKeySHXPSKGAOPWXJH-DLBZAZTESA-N
MW469.50 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 11397230) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID11397230
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Nametert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@@H]1Cn1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C22H27N7O5/c1-22(2,3)34-21(32)29-12-16(26-27-23)11-17(29)13-28-10-9-18(24-19(28)30)25-20(31)33-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,24,25,30,31)/t16-,17+/m0/s1
InChIKeySHXPSKGAOPWXJH-DLBZAZTESA-N
XLogP3.68
TPSA151.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
CID 138462592
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 54380947
tert-butyl 4-azido-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 175594833
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
CID 118527129
tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 58303468
tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 175594735
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 11397230) is tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@@H]1Cn1ccc(NC(=O)OCc2ccccc2)nc1=O.
What is the InChIKey of tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SHXPSKGAOPWXJH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27N7O5/c1-22(2,3)34-21(32)29-12-16(26-27-23)11-17(29)13-28-10-9-18(24-19(28)30)25-20(31)33-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,24,25,30,31)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11397230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).