(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide

C9H17ClN2O — CID 67722565

IUPAC(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1NCC[C@H]1Cl
InChIInChI=1S/C9H17ClN2O/c1-9(2,3)12-8(13)7-6(10)4-5-11-7/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyNPNQSUYIQUTFAX-RQJHMYQMSA-N
MW204.70 g/mol
LogP0.87
Rot. Bonds1

About (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide

(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide (PubChem CID 67722565) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide
PubChem CID67722565
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1NCC[C@H]1Cl
InChIInChI=1S/C9H17ClN2O/c1-9(2,3)12-8(13)7-6(10)4-5-11-7/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyNPNQSUYIQUTFAX-RQJHMYQMSA-N
XLogP0.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide (CID 67722565) is (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide is CC(C)(C)NC(=O)[C@H]1NCC[C@H]1Cl.
What is the InChIKey of (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide?
The InChIKey is NPNQSUYIQUTFAX-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-9(2,3)12-8(13)7-6(10)4-5-11-7/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide?
(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide has a molecular weight of 204.70 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide is sourced from PubChem (CID 67722565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).