tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate

C16H30N2O4 — CID 164639429

IUPACtert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate
SMILESC[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)NC(=O)C(C)(C)CO
InChIInChI=1S/C16H30N2O4/c1-11(17-13(20)16(5,6)10-19)7-12-8-18(9-12)14(21)22-15(2,3)4/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-/m0/s1
InChIKeyDKZRKIAHLQCOFA-NSHDSACASA-N
MW314.43 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate

tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate (PubChem CID 164639429) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate
PubChem CID164639429
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate
SMILESC[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)NC(=O)C(C)(C)CO
InChIInChI=1S/C16H30N2O4/c1-11(17-13(20)16(5,6)10-19)7-12-8-18(9-12)14(21)22-15(2,3)4/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-/m0/s1
InChIKeyDKZRKIAHLQCOFA-NSHDSACASA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
CID 125449059
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]ethylamino]propanoic acid
CID 107249114
tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 166756850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate (CID 164639429) is tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate is C[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)NC(=O)C(C)(C)CO.
What is the InChIKey of tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate?
The InChIKey is DKZRKIAHLQCOFA-NSHDSACASA-N. The full InChI is InChI=1S/C16H30N2O4/c1-11(17-13(20)16(5,6)10-19)7-12-8-18(9-12)14(21)22-15(2,3)4/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate?
tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate is sourced from PubChem (CID 164639429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).