carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C11H17N3O4 — CID 87975770

IUPACcarbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESNC(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H17N3O4/c12-11(17)18-10(16)8-4-2-6-14(8)9(15)7-3-1-5-13-7/h7-8,13H,1-6H2,(H2,12,17)/t7-,8-/m0/s1
InChIKeyXKFCFOQWWBLCEF-YUMQZZPRSA-N
MW255.27 g/mol
LogP-0.65
Rot. Bonds2

About carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 87975770) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID87975770
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namecarbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESNC(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H17N3O4/c12-11(17)18-10(16)8-4-2-6-14(8)9(15)7-3-1-5-13-7/h7-8,13H,1-6H2,(H2,12,17)/t7-,8-/m0/s1
InChIKeyXKFCFOQWWBLCEF-YUMQZZPRSA-N
XLogP-0.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 87975770) is carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is NC(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is XKFCFOQWWBLCEF-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-11(17)18-10(16)8-4-2-6-14(8)9(15)7-3-1-5-13-7/h7-8,13H,1-6H2,(H2,12,17)/t7-,8-/m0/s1.
What are the key properties of carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 255.27 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87975770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).