tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C9H17NO3 — CID 854055

IUPACtert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAPCBTRDHCDOPNY-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.99
Rot. Bonds

About tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 854055) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID854055
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAPCBTRDHCDOPNY-ZETCQYMHSA-N
XLogP0.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 854055) is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)C1.
What is the InChIKey of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is APCBTRDHCDOPNY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 854055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).