[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C14H24N4O4 — CID 68895809

IUPAC[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CN
InChIInChI=1S/C14H24N4O4/c1-14(2,3)11(16-13(21)22)12(20)18-7-8-4-9(18)6-17(8)10(19)5-15/h8-9,11,16H,4-7,15H2,1-3H3,(H,21,22)/t8-,9-,11+/m0/s1
InChIKeyIQWZOOJCAOHNIO-ATZCPNFKSA-N
MW312.37 g/mol
LogP-0.56
Rot. Bonds3

About [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68895809) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68895809
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CN
InChIInChI=1S/C14H24N4O4/c1-14(2,3)11(16-13(21)22)12(20)18-7-8-4-9(18)6-17(8)10(19)5-15/h8-9,11,16H,4-7,15H2,1-3H3,(H,21,22)/t8-,9-,11+/m0/s1
InChIKeyIQWZOOJCAOHNIO-ATZCPNFKSA-N
XLogP-0.56
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68895809) is [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CN.
What is the InChIKey of [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IQWZOOJCAOHNIO-ATZCPNFKSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-14(2,3)11(16-13(21)22)12(20)18-7-8-4-9(18)6-17(8)10(19)5-15/h8-9,11,16H,4-7,15H2,1-3H3,(H,21,22)/t8-,9-,11+/m0/s1.
What are the key properties of [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 312.37 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).