tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate

C24H46N4O4 — CID 140807003

IUPACtert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCn1cc(CC(CO)(CO)NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H46N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-18-21(26-27-28)17-24(19-29,20-30)25-22(31)32-23(2,3)4/h18,29-30H,5-17,19-20H2,1-4H3,(H,25,31)
InChIKeyIOWSAWXNMIYQEA-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.38
Rot. Bonds17

About tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate (PubChem CID 140807003) has the molecular formula C24H46N4O4 and a molecular weight of 454.66 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
PubChem CID140807003
Molecular FormulaC24H46N4O4
Molecular Weight454.66 g/mol
Exact Mass454.35
IUPAC Nametert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCn1cc(CC(CO)(CO)NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H46N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-18-21(26-27-28)17-24(19-29,20-30)25-22(31)32-23(2,3)4/h18,29-30H,5-17,19-20H2,1-4H3,(H,25,31)
InChIKeyIOWSAWXNMIYQEA-UHFFFAOYSA-N
XLogP4.38
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol
CID 122701112
[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride
CID 160917861
2-methyl-N-[(1-octyltriazol-4-yl)methyl]propan-2-amine
CID 66191679
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl N-[1-[4-(2-hydroxy-2-methylbutyl)triazol-1-yl]propan-2-yl]carbamate
CID 126827719
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate (CID 140807003) is tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate is CCCCCCCCCCCCCn1cc(CC(CO)(CO)NC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate?
The InChIKey is IOWSAWXNMIYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-18-21(26-27-28)17-24(19-29,20-30)25-22(31)32-23(2,3)4/h18,29-30H,5-17,19-20H2,1-4H3,(H,25,31).
What are the key properties of tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate has a molecular weight of 454.66 g/mol, XLogP of 4.38, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 140807003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).