(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one

C12H21NO3 — CID 164637896

IUPAC(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1(CO)CO)C1CC1
InChIInChI=1S/C12H21NO3/c1-9(10-3-4-10)11(16)13-6-2-5-12(13,7-14)8-15/h9-10,14-15H,2-8H2,1H3/t9-/m0/s1
InChIKeyUZLQTRSWQUCJHZ-VIFPVBQESA-N
MW227.30 g/mol
LogP0.38
Rot. Bonds4

About (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one

(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one (PubChem CID 164637896) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
PubChem CID164637896
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1(CO)CO)C1CC1
InChIInChI=1S/C12H21NO3/c1-9(10-3-4-10)11(16)13-6-2-5-12(13,7-14)8-15/h9-10,14-15H,2-8H2,1H3/t9-/m0/s1
InChIKeyUZLQTRSWQUCJHZ-VIFPVBQESA-N
XLogP0.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The IUPAC name of (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one (CID 164637896) is (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one.
What is the SMILES notation for (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The canonical SMILES for (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one is C[C@H](C(=O)N1CCCC1(CO)CO)C1CC1.
What is the InChIKey of (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
The InChIKey is UZLQTRSWQUCJHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(10-3-4-10)11(16)13-6-2-5-12(13,7-14)8-15/h9-10,14-15H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one?
(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one has a molecular weight of 227.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one is sourced from PubChem (CID 164637896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).