tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate

C18H24N2O5 — CID 171482844

IUPACtert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate
SMILESC#CCC[C@@H](NC(=O)OC(C)(C)C)[C@](O)(OC(N)=O)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-5-6-12-14(20-16(22)25-17(2,3)4)18(23,24-15(19)21)13-10-8-7-9-11-13/h1,7-11,14,23H,6,12H2,2-4H3,(H2,19,21)(H,20,22)/t14-,18-/m1/s1
InChIKeyXJSMOSRSUVRWAG-RDTXWAMCSA-N
MW348.40 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate (PubChem CID 171482844) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate
PubChem CID171482844
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate
SMILESC#CCC[C@@H](NC(=O)OC(C)(C)C)[C@](O)(OC(N)=O)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-5-6-12-14(20-16(22)25-17(2,3)4)18(23,24-15(19)21)13-10-8-7-9-11-13/h1,7-11,14,23H,6,12H2,2-4H3,(H2,19,21)(H,20,22)/t14-,18-/m1/s1
InChIKeyXJSMOSRSUVRWAG-RDTXWAMCSA-N
XLogP2.23
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
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tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
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tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
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2-phenylpropan-2-yl carbamate;propane
CID 175117543
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
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tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate (CID 171482844) is tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate is C#CCC[C@@H](NC(=O)OC(C)(C)C)[C@](O)(OC(N)=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate?
The InChIKey is XJSMOSRSUVRWAG-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-5-6-12-14(20-16(22)25-17(2,3)4)18(23,24-15(19)21)13-10-8-7-9-11-13/h1,7-11,14,23H,6,12H2,2-4H3,(H2,19,21)(H,20,22)/t14-,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate is sourced from PubChem (CID 171482844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).