tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate

C16H20N2O5 — CID 57319144

IUPACtert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N=C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O5/c1-15(2,3)23-13(20)16(4,17-11-19)18-14(21)22-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,18,21)/t16-/m0/s1
InChIKeyBWZFTHFYSIMRNG-INIZCTEOSA-N
MW320.35 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 57319144) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID57319144
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nametert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N=C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O5/c1-15(2,3)23-13(20)16(4,17-11-19)18-14(21)22-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,18,21)/t16-/m0/s1
InChIKeyBWZFTHFYSIMRNG-INIZCTEOSA-N
XLogP2.31
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate
CID 142841446
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
CID 11068916
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10742920
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate (CID 57319144) is tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@@](C)(N=C=O)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BWZFTHFYSIMRNG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-15(2,3)23-13(20)16(4,17-11-19)18-14(21)22-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,18,21)/t16-/m0/s1.
What are the key properties of tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 320.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 57319144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).