[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

C9H15F3N2O3 — CID 71015413

IUPAC[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOCC(N1CCC(NC(=O)O)C1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-17-5-7(9(10,11)12)14-3-2-6(4-14)13-8(15)16/h6-7,13H,2-5H2,1H3,(H,15,16)
InChIKeyDIVLJFDWVYGMQO-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.91
Rot. Bonds4

About [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 71015413) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID71015413
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOCC(N1CCC(NC(=O)O)C1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-17-5-7(9(10,11)12)14-3-2-6(4-14)13-8(15)16/h6-7,13H,2-5H2,1H3,(H,15,16)
InChIKeyDIVLJFDWVYGMQO-UHFFFAOYSA-N
XLogP0.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethoxy-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 21998598
[(3S)-pyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66697904
(2S)-1,1,1-trifluoropropan-2-yl (3S)-pyrrolidin-3-ylcarbamate
CID 66697914
1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate
CID 66697922
[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66697937
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709174
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66709175
[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709217
[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 66709218
(S)-3-[2-[2-(Dimethylamino)ethoxy]acetyl]aminopyrrolidine trifluoroacetate
CID 67242570
(2S)-1,1,1-trifluoropropan-2-yl [(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamate
CID 68028646
(3S)-3-(2,2-difluoropropylamino)pyrrolidine-1-carboxylic acid
CID 69069831

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 71015413) is [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is COCC(N1CCC(NC(=O)O)C1)C(F)(F)F.
What is the InChIKey of [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is DIVLJFDWVYGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-17-5-7(9(10,11)12)14-3-2-6(4-14)13-8(15)16/h6-7,13H,2-5H2,1H3,(H,15,16).
What are the key properties of [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
[1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 256.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71015413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).