tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate

C13H23N3O3 — CID 131724444

IUPACtert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
SMILESCn1ccnc1[C@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4/h8-10,17H,5-7H2,1-4H3,(H,15,18)/t10-/m1/s1
InChIKeySIFYRHQOPCGPOP-SNVBAGLBSA-N
MW269.34 g/mol
LogP1.76
Rot. Bonds5

About tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate

tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate (PubChem CID 131724444) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
PubChem CID131724444
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
SMILESCn1ccnc1[C@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4/h8-10,17H,5-7H2,1-4H3,(H,15,18)/t10-/m1/s1
InChIKeySIFYRHQOPCGPOP-SNVBAGLBSA-N
XLogP1.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913862
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
tert-butyl N-[3-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxopropyl]carbamate
CID 46533040
tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate
CID 170646681
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
4,4,4-trifluoro-1-(1-methylimidazol-2-yl)butan-1-ol
CID 79954074
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate (CID 131724444) is tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate is Cn1ccnc1[C@H](O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate?
The InChIKey is SIFYRHQOPCGPOP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4/h8-10,17H,5-7H2,1-4H3,(H,15,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate?
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 131724444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).