ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid

C19H26F3N3O5 — CID 73350671

IUPACethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-2-22-17(21)20-5-3-12-8-16(12)13-7-15(10-18-9-13)23-11-14-4-6-19-14;3-2(4,5)1(6)7/h7,9-10,12,14,16,19H,2-6,8,11H2,1H3,(H,20,21);(H,6,7)/t12-,14-,16-;/m0./s1
InChIKeyVWXJBPIZEPMKGG-SAJNASKISA-N
MW433.43 g/mol
LogP2.70
Rot. Bonds8

About ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid

ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 73350671) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID73350671
Molecular FormulaC19H26F3N3O5
Molecular Weight433.43 g/mol
Exact Mass433.18
IUPAC Nameethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3.C2HF3O2/c1-2-22-17(21)20-5-3-12-8-16(12)13-7-15(10-18-9-13)23-11-14-4-6-19-14;3-2(4,5)1(6)7/h7,9-10,12,14,16,19H,2-6,8,11H2,1H3,(H,20,21);(H,6,7)/t12-,14-,16-;/m0./s1
InChIKeyVWXJBPIZEPMKGG-SAJNASKISA-N
XLogP2.70
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 73350671) is ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid is CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is VWXJBPIZEPMKGG-SAJNASKISA-N. The full InChI is InChI=1S/C17H25N3O3.C2HF3O2/c1-2-22-17(21)20-5-3-12-8-16(12)13-7-15(10-18-9-13)23-11-14-4-6-19-14;3-2(4,5)1(6)7/h7,9-10,12,14,16,19H,2-6,8,11H2,1H3,(H,20,21);(H,6,7)/t12-,14-,16-;/m0./s1.
What are the key properties of ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73350671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).