tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate

C14H24ClNO4 — CID 11312791

IUPACtert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C14H24ClNO4/c1-14(2,3)20-13(17)16-9-10(16)11(8-15)19-12-6-4-5-7-18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12?,16?/m0/s1
InChIKeyZDWHOOKNLPMTFH-CIMLABBMSA-N
MW305.80 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate

tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate (PubChem CID 11312791) has the molecular formula C14H24ClNO4 and a molecular weight of 305.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate
PubChem CID11312791
Molecular FormulaC14H24ClNO4
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC Nametert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C14H24ClNO4/c1-14(2,3)20-13(17)16-9-10(16)11(8-15)19-12-6-4-5-7-18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12?,16?/m0/s1
InChIKeyZDWHOOKNLPMTFH-CIMLABBMSA-N
XLogP2.76
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 10576854
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 19708832
tert-butyl 4-(oxan-2-yloxy)piperidine-1-carboxylate
CID 19019548
(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 122365358
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate (CID 11312791) is tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H]1[C@@H](CCl)OC1CCCCO1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate?
The InChIKey is ZDWHOOKNLPMTFH-CIMLABBMSA-N. The full InChI is InChI=1S/C14H24ClNO4/c1-14(2,3)20-13(17)16-9-10(16)11(8-15)19-12-6-4-5-7-18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12?,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate has a molecular weight of 305.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-2-chloro-1-(oxan-2-yloxy)ethyl]aziridine-1-carboxylate is sourced from PubChem (CID 11312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).