tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate

C15H29NO3 — CID 101148746

IUPACtert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
SMILESCCC[C@H]1[C@H]([C@H](O)CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-7-8-11-13(12(17)9-10(2)3)16(11)14(18)19-15(4,5)6/h10-13,17H,7-9H2,1-6H3/t11-,12+,13+,16?/m0/s1
InChIKeyDCRUZIOJZINXMY-NXBSNPICSA-N
MW271.40 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate

tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate (PubChem CID 101148746) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
PubChem CID101148746
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
SMILESCCC[C@H]1[C@H]([C@H](O)CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-7-8-11-13(12(17)9-10(2)3)16(11)14(18)19-15(4,5)6/h10-13,17H,7-9H2,1-6H3/t11-,12+,13+,16?/m0/s1
InChIKeyDCRUZIOJZINXMY-NXBSNPICSA-N
XLogP3.18
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
CID 101338761
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
CID 175165703
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
CID 71503819
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate (CID 101148746) is tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate is CCC[C@H]1[C@H]([C@H](O)CC(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate?
The InChIKey is DCRUZIOJZINXMY-NXBSNPICSA-N. The full InChI is InChI=1S/C15H29NO3/c1-7-8-11-13(12(17)9-10(2)3)16(11)14(18)19-15(4,5)6/h10-13,17H,7-9H2,1-6H3/t11-,12+,13+,16?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate?
tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate is sourced from PubChem (CID 101148746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).