tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate

C17H25NO4 — CID 118199463

IUPACtert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
SMILESCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12-5-7-13(8-6-12)9-10-15(20)14(11-19)18-16(21)22-17(2,3)4/h5-10,14-15,19-20H,11H2,1-4H3,(H,18,21)/b10-9+/t14-,15+/m1/s1
InChIKeyLBXRTHBYCDSEIC-SPZIKGKASA-N
MW307.39 g/mol
LogP2.25
Rot. Bonds5

About tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate

tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate (PubChem CID 118199463) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
PubChem CID118199463
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
SMILESCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12-5-7-13(8-6-12)9-10-15(20)14(11-19)18-16(21)22-17(2,3)4/h5-10,14-15,19-20H,11H2,1-4H3,(H,18,21)/b10-9+/t14-,15+/m1/s1
InChIKeyLBXRTHBYCDSEIC-SPZIKGKASA-N
XLogP2.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
CID 56839830
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 118362103
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate (CID 118199463) is tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate is Cc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate?
The InChIKey is LBXRTHBYCDSEIC-SPZIKGKASA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-5-7-13(8-6-12)9-10-15(20)14(11-19)18-16(21)22-17(2,3)4/h5-10,14-15,19-20H,11H2,1-4H3,(H,18,21)/b10-9+/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 118199463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).