tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

C18H27FN4O4 — CID 162003231

IUPACtert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCO[C@H]1CCN(c2ncc(OCC(=CF)CNC(=O)OC(C)(C)C)cn2)C1
InChIInChI=1S/C18H27FN4O4/c1-18(2,3)27-17(24)22-8-13(7-19)12-26-15-9-20-16(21-10-15)23-6-5-14(11-23)25-4/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyHVRYXKDWCGXDDI-AWEZNQCLSA-N
MW382.44 g/mol
LogP2.46
Rot. Bonds7

About tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 162003231) has the molecular formula C18H27FN4O4 and a molecular weight of 382.44 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID162003231
Molecular FormulaC18H27FN4O4
Molecular Weight382.44 g/mol
Exact Mass382.20
IUPAC Nametert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCO[C@H]1CCN(c2ncc(OCC(=CF)CNC(=O)OC(C)(C)C)cn2)C1
InChIInChI=1S/C18H27FN4O4/c1-18(2,3)27-17(24)22-8-13(7-19)12-26-15-9-20-16(21-10-15)23-6-5-14(11-23)25-4/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyHVRYXKDWCGXDDI-AWEZNQCLSA-N
XLogP2.46
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 162003231) is tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is CO[C@H]1CCN(c2ncc(OCC(=CF)CNC(=O)OC(C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is HVRYXKDWCGXDDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27FN4O4/c1-18(2,3)27-17(24)22-8-13(7-19)12-26-15-9-20-16(21-10-15)23-6-5-14(11-23)25-4/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 382.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 162003231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).