(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid

C23H46N2O2 — CID 124524414

IUPAC(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)O)C(C(C)(C)C)(C(C)(C)C)C(C(C)(C)C)(C(C)(C)C)N1
InChIInChI=1S/C23H46N2O2/c1-16-14-15-25(17(26)27)23(20(8,9)10,21(11,12)13)22(24-16,18(2,3)4)19(5,6)7/h16,24H,14-15H2,1-13H3,(H,26,27)/t16-/m1/s1
InChIKeyNAUMYFQISSUFQH-MRXNPFEDSA-N
MW382.63 g/mol
LogP6.01
Rot. Bonds

About (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid

(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid (PubChem CID 124524414) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid
PubChem CID124524414
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC Name(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)O)C(C(C)(C)C)(C(C)(C)C)C(C(C)(C)C)(C(C)(C)C)N1
InChIInChI=1S/C23H46N2O2/c1-16-14-15-25(17(26)27)23(20(8,9)10,21(11,12)13)22(24-16,18(2,3)4)19(5,6)7/h16,24H,14-15H2,1-13H3,(H,26,27)/t16-/m1/s1
InChIKeyNAUMYFQISSUFQH-MRXNPFEDSA-N
XLogP6.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66758216
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CID 77277312
(2S,5R)-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid
CID 175103708
(2S)-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 23568516
2-tert-butyl-2-iodopiperazine-1-carboxylic acid
CID 67738141
4-(aminomethyl)-2-tert-butyl-3-hydroxy-2-iodopiperidine-1-carboxylic acid
CID 66820432
2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726
(4R)-2,2-dimethyl-4-(methylamino)piperidine-1-carboxylic acid
CID 175521902
2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
(2R)-2-(aminomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 66593969
(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid
CID 141395897

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid (CID 124524414) is (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid is C[C@@H]1CCN(C(=O)O)C(C(C)(C)C)(C(C)(C)C)C(C(C)(C)C)(C(C)(C)C)N1.
What is the InChIKey of (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is NAUMYFQISSUFQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-16-14-15-25(17(26)27)23(20(8,9)10,21(11,12)13)22(24-16,18(2,3)4)19(5,6)7/h16,24H,14-15H2,1-13H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid?
(5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 382.63 g/mol, XLogP of 6.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,3,3-tetratert-butyl-5-methyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 124524414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).