[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid

C8H16N2O4 — CID 90406503

IUPAC[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOC(OC)[C@@H]1CNC[C@@H]1NC(=O)O
InChIInChI=1S/C8H16N2O4/c1-13-7(14-2)5-3-9-4-6(5)10-8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyRNNJLONVUPKMSP-RITPCOANSA-N
MW204.23 g/mol
LogP-0.54
Rot. Bonds4

About [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid

[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 90406503) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID90406503
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOC(OC)[C@@H]1CNC[C@@H]1NC(=O)O
InChIInChI=1S/C8H16N2O4/c1-13-7(14-2)5-3-9-4-6(5)10-8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyRNNJLONVUPKMSP-RITPCOANSA-N
XLogP-0.54
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid (CID 90406503) is [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid is COC(OC)[C@@H]1CNC[C@@H]1NC(=O)O.
What is the InChIKey of [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is RNNJLONVUPKMSP-RITPCOANSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-13-7(14-2)5-3-9-4-6(5)10-8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1.
What are the key properties of [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid?
[(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 204.23 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(dimethoxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 90406503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).