tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate

C21H33NO5 — CID 123419275

IUPACtert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
SMILESCCCCCOc1ccc(C=CC(O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO5/c1-5-6-7-14-26-17-11-8-16(9-12-17)10-13-19(24)18(15-23)22-20(25)27-21(2,3)4/h8-13,18-19,23-24H,5-7,14-15H2,1-4H3,(H,22,25)
InChIKeyRYJKQBUNSLHKRH-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.52
Rot. Bonds10

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

tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate (PubChem CID 123419275) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
PubChem CID123419275
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
SMILESCCCCCOc1ccc(C=CC(O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO5/c1-5-6-7-14-26-17-11-8-16(9-12-17)10-13-19(24)18(15-23)22-20(25)27-21(2,3)4/h8-13,18-19,23-24H,5-7,14-15H2,1-4H3,(H,22,25)
InChIKeyRYJKQBUNSLHKRH-UHFFFAOYSA-N
XLogP3.52
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
CID 90694122
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102520689
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
CID 142667075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate (CID 123419275) is tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate is CCCCCOc1ccc(C=CC(O)C(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate?
The InChIKey is RYJKQBUNSLHKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-5-6-7-14-26-17-11-8-16(9-12-17)10-13-19(24)18(15-23)22-20(25)27-21(2,3)4/h8-13,18-19,23-24H,5-7,14-15H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate?
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate has a molecular weight of 379.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 123419275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).